[4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone

C194H237Cl8N29O12 — CID 161455714

IUPAC[4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone
SMILESCc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC(C)C2)CC1.Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC(c3ccccc3)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCCCC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)C)CC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCC(O)C2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCOC(C)C2)CC1
InChIInChI=1S/C32H41N5O.C30H34Cl2N4O2.C30H36N4O2.C29H34N4O2.C25H32Cl2N4O2.C25H32Cl2N4O.C23H28Cl2N4O2/c1-24-30(13-12-25-8-7-11-27(22-25)26-9-5-4-6-10-26)33-23-34-31(24)32(38)37-20-16-29(17-21-37)36-18-14-28(15-19-36)35(2)3;1-21-27(9-5-6-22-10-11-25(31)26(32)18-22)33-20-34-29(21)30(37)35-14-12-24(13-15-35)36-16-17-38-28(19-36)23-7-3-2-4-8-23;1-22-20-34(17-18-36-22)27-13-15-33(16-14-27)30(35)29-23(2)28(31-21-32-29)12-11-24-7-6-10-26(19-24)25-8-4-3-5-9-25;1-21-27(11-10-22-6-5-9-24(18-22)23-7-3-2-4-8-23)30-20-31-28(21)29(35)32-15-12-25(13-16-32)33-17-14-26(34)19-33;1-17-15-31(12-13-33-17)20-8-10-30(11-9-20)25(32)24-18(2)23(28-16-29-24)5-3-4-19-6-7-21(26)22(27)14-19;1-18-23(9-7-19-6-8-21(26)22(27)16-19)28-17-29-24(18)25(32)31-14-10-20(11-15-31)30-12-4-2-3-5-13-30;1-15-21(5-3-16-2-4-19(24)20(25)12-16)26-14-27-22(15)23(31)28-9-6-17(7-10-28)29-11-8-18(30)13-29/h4-11,22-23,28-29H,12-21H2,1-3H3;2-4,7-8,10-11,18,20,24,28H,5-6,9,12-17,19H2,1H3;3-10,19,21-22,27H,11-18,20H2,1-2H3;2-9,18,20,25-26,34H,10-17,19H2,1H3;6-7,14,16-17,20H,3-5,8-13,15H2,1-2H3;6,8,16-17,20H,2-5,7,9-15H2,1H3;2,4,12,14,17-18,30H,3,5-11,13H2,1H3
InChIKeyWBCWIGXEFJJMPS-UHFFFAOYSA-N
MW3450.84 g/mol
LogP32.78
Rot. Bonds42

About [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone

[4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone (PubChem CID 161455714) has the molecular formula C194H237Cl8N29O12 and a molecular weight of 3450.84 g/mol. Its IUPAC name is [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone
PubChem CID161455714
Molecular FormulaC194H237Cl8N29O12
Molecular Weight3450.84 g/mol
Exact Mass3444.63
IUPAC Name[4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone
SMILESCc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC(C)C2)CC1.Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC(c3ccccc3)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCCCC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)C)CC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCC(O)C2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCOC(C)C2)CC1
InChIInChI=1S/C32H41N5O.C30H34Cl2N4O2.C30H36N4O2.C29H34N4O2.C25H32Cl2N4O2.C25H32Cl2N4O.C23H28Cl2N4O2/c1-24-30(13-12-25-8-7-11-27(22-25)26-9-5-4-6-10-26)33-23-34-31(24)32(38)37-20-16-29(17-21-37)36-18-14-28(15-19-36)35(2)3;1-21-27(9-5-6-22-10-11-25(31)26(32)18-22)33-20-34-29(21)30(37)35-14-12-24(13-15-35)36-16-17-38-28(19-36)23-7-3-2-4-8-23;1-22-20-34(17-18-36-22)27-13-15-33(16-14-27)30(35)29-23(2)28(31-21-32-29)12-11-24-7-6-10-26(19-24)25-8-4-3-5-9-25;1-21-27(11-10-22-6-5-9-24(18-22)23-7-3-2-4-8-23)30-20-31-28(21)29(35)32-15-12-25(13-16-32)33-17-14-26(34)19-33;1-17-15-31(12-13-33-17)20-8-10-30(11-9-20)25(32)24-18(2)23(28-16-29-24)5-3-4-19-6-7-21(26)22(27)14-19;1-18-23(9-7-19-6-8-21(26)22(27)16-19)28-17-29-24(18)25(32)31-14-10-20(11-15-31)30-12-4-2-3-5-13-30;1-15-21(5-3-16-2-4-19(24)20(25)12-16)26-14-27-22(15)23(31)28-9-6-17(7-10-28)29-11-8-18(30)13-29/h4-11,22-23,28-29H,12-21H2,1-3H3;2-4,7-8,10-11,18,20,24,28H,5-6,9,12-17,19H2,1H3;3-10,19,21-22,27H,11-18,20H2,1-2H3;2-9,18,20,25-26,34H,10-17,19H2,1H3;6-7,14,16-17,20H,3-5,8-13,15H2,1-2H3;6,8,16-17,20H,2-5,7,9-15H2,1H3;2,4,12,14,17-18,30H,3,5-11,13H2,1H3
InChIKeyWBCWIGXEFJJMPS-UHFFFAOYSA-N
XLogP32.78
TPSA416.70 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms243
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003450.84
LogP ≤ 532.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Analyze [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]-[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(1R,2S)-2-fluorocyclohexyl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-fluorooxan-4-yl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]methanone;[4-[[(1R,2S)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 158955931
[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxyazepan-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]methanone
CID 160985179
[4-(cyclohexylamino)piperidin-1-yl]-[6-[(3,4-dichlorophenyl)methyl]-2-methoxy-5-methylpyrimidin-4-yl]methanone;[6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;[4-[(2-fluorocyclohexyl)amino]piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone;[4-[[(1S,2R)-2-methoxycyclohexyl]amino]piperidin-1-yl]-[2-methoxy-5-methyl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methanone
CID 161145935
[6-[3-(4-Tert-butylphenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(4-chlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-(2-cyclohexylethyl)-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methanone
CID 157978708
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]-methylamino]piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-fluoropiperidin-1-yl)piperidin-1-yl]methanone;1-[4-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperazin-1-yl]ethanone;(3R)-1-[1-[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone;[4-[(3-methoxyoxan-4-yl)-methylamino]piperidin-1-yl]-[5-methyl-6-[2-[(3R)-3-phenylcyclohexyl]ethyl]pyrimidin-4-yl]methanone
CID 160002643
[6-[3-(3,4-Dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone
CID 160134573
[5-Bromo-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[5-bromo-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-ethylpyrimidin-4-yl]-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethylamino]-5-methylpyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone;[5-ethyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 161774965

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone?
The IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone (CID 161455714) is [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone?
The canonical SMILES for [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone is Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC(C)C2)CC1.Cc1c(CCCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCOC(c3ccccc3)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCC(O)C2)CC1.Cc1c(CCc2ccc(Cl)c(Cl)c2)ncnc1C(=O)N1CCC(N2CCCCCC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCC(N(C)C)CC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCC(O)C2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCOC(C)C2)CC1.
What is the InChIKey of [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone?
The InChIKey is WBCWIGXEFJJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O.C30H34Cl2N4O2.C30H36N4O2.C29H34N4O2.C25H32Cl2N4O2.C25H32Cl2N4O.C23H28Cl2N4O2/c1-24-30(13-12-25-8-7-11-27(22-25)26-9-5-4-6-10-26)33-23-34-31(24)32(38)37-20-16-29(17-21-37)36-18-14-28(15-19-36)35(2)3;1-21-27(9-5-6-22-10-11-25(31)26(32)18-22)33-20-34-29(21)30(37)35-14-12-24(13-15-35)36-16-17-38-28(19-36)23-7-3-2-4-8-23;1-22-20-34(17-18-36-22)27-13-15-33(16-14-27)30(35)29-23(2)28(31-21-32-29)12-11-24-7-6-10-26(19-24)25-8-4-3-5-9-25;1-21-27(11-10-22-6-5-9-24(18-22)23-7-3-2-4-8-23)30-20-31-28(21)29(35)32-15-12-25(13-16-32)33-17-14-26(34)19-33;1-17-15-31(12-13-33-17)20-8-10-30(11-9-20)25(32)24-18(2)23(28-16-29-24)5-3-4-19-6-7-21(26)22(27)14-19;1-18-23(9-7-19-6-8-21(26)22(27)16-19)28-17-29-24(18)25(32)31-14-10-20(11-15-31)30-12-4-2-3-5-13-30;1-15-21(5-3-16-2-4-19(24)20(25)12-16)26-14-27-22(15)23(31)28-9-6-17(7-10-28)29-11-8-18(30)13-29/h4-11,22-23,28-29H,12-21H2,1-3H3;2-4,7-8,10-11,18,20,24,28H,5-6,9,12-17,19H2,1H3;3-10,19,21-22,27H,11-18,20H2,1-2H3;2-9,18,20,25-26,34H,10-17,19H2,1H3;6-7,14,16-17,20H,3-5,8-13,15H2,1-2H3;6,8,16-17,20H,2-5,7,9-15H2,1H3;2,4,12,14,17-18,30H,3,5-11,13H2,1H3.
What are the key properties of [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone?
[4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone has a molecular weight of 3450.84 g/mol, XLogP of 32.78, 42 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)piperidin-1-yl]-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]methanone;[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]methanone;[6-[3-(3,4-dichlorophenyl)propyl]-5-methylpyrimidin-4-yl]-[4-(2-phenylmorpholin-4-yl)piperidin-1-yl]methanone;[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(3-hydroxypyrrolidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone is sourced from PubChem (CID 161455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).