[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone

C140H190ClN23O10 — CID 161406368

IUPAC[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone
SMILESCOC1CCN(C2CCN(C(=O)c3ncnc(CCC4CCCN(c5ccccc5)C4)c3C)CC2)CC1.COC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C)c(Cl)c4)c3C)CC2)CC1.COC1CCN(C2CCN(C(=O)c3ncnc(NCC4CCN(c5ccccc5)CC4)c3C)CC2)CC1.Cc1c(CCCc2ccccc2)ncnc1C(=O)N1CCC(N2CCC(O)CC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCCC(O)C2)CC1
InChIInChI=1S/C30H43N5O2.C30H36N4O2.C29H42N6O2.C26H35ClN4O2.C25H34N4O2/c1-23-28(11-10-24-7-6-16-35(21-24)25-8-4-3-5-9-25)31-22-32-29(23)30(36)34-17-12-26(13-18-34)33-19-14-27(37-2)15-20-33;1-22-28(13-12-23-7-5-10-25(19-23)24-8-3-2-4-9-24)31-21-32-29(22)30(36)33-17-14-26(15-18-33)34-16-6-11-27(35)20-34;1-22-27(29(36)35-16-10-25(11-17-35)34-18-12-26(37-2)13-19-34)31-21-32-28(22)30-20-23-8-14-33(15-9-23)24-6-4-3-5-7-24;1-18-4-5-20(16-23(18)27)6-7-24-19(2)25(29-17-28-24)26(32)31-12-8-21(9-13-31)30-14-10-22(33-3)11-15-30;1-19-23(9-5-8-20-6-3-2-4-7-20)26-18-27-24(19)25(31)29-14-10-21(11-15-29)28-16-12-22(30)13-17-28/h3-5,8-9,22,24,26-27H,6-7,10-21H2,1-2H3;2-5,7-10,19,21,26-27,35H,6,11-18,20H2,1H3;3-7,21,23,25-26H,8-20H2,1-2H3,(H,30,31,32);4-5,16-17,21-22H,6-15H2,1-3H3;2-4,6-7,18,21-22,30H,5,8-17H2,1H3
InChIKeyVUWVSWNCBYOJIJ-UHFFFAOYSA-N
MW2390.66 g/mol
LogP19.75
Rot. Bonds32

About [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone

[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone (PubChem CID 161406368) has the molecular formula C140H190ClN23O10 and a molecular weight of 2390.66 g/mol. Its IUPAC name is [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone
PubChem CID161406368
Molecular FormulaC140H190ClN23O10
Molecular Weight2390.66 g/mol
Exact Mass2388.48
IUPAC Name[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone
SMILESCOC1CCN(C2CCN(C(=O)c3ncnc(CCC4CCCN(c5ccccc5)C4)c3C)CC2)CC1.COC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C)c(Cl)c4)c3C)CC2)CC1.COC1CCN(C2CCN(C(=O)c3ncnc(NCC4CCN(c5ccccc5)CC4)c3C)CC2)CC1.Cc1c(CCCc2ccccc2)ncnc1C(=O)N1CCC(N2CCC(O)CC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCCC(O)C2)CC1
InChIInChI=1S/C30H43N5O2.C30H36N4O2.C29H42N6O2.C26H35ClN4O2.C25H34N4O2/c1-23-28(11-10-24-7-6-16-35(21-24)25-8-4-3-5-9-25)31-22-32-29(23)30(36)34-17-12-26(13-18-34)33-19-14-27(37-2)15-20-33;1-22-28(13-12-23-7-5-10-25(19-23)24-8-3-2-4-9-24)31-21-32-29(22)30(36)33-17-14-26(15-18-33)34-16-6-11-27(35)20-34;1-22-27(29(36)35-16-10-25(11-17-35)34-18-12-26(37-2)13-19-34)31-21-32-28(22)30-20-23-8-14-33(15-9-23)24-6-4-3-5-7-24;1-18-4-5-20(16-23(18)27)6-7-24-19(2)25(29-17-28-24)26(32)31-12-8-21(9-13-31)30-14-10-22(33-3)11-15-30;1-19-23(9-5-8-20-6-3-2-4-7-20)26-18-27-24(19)25(31)29-14-10-21(11-15-29)28-16-12-22(30)13-17-28/h3-5,8-9,22,24,26-27H,6-7,10-21H2,1-2H3;2-5,7-10,19,21,26-27,35H,6,11-18,20H2,1H3;3-7,21,23,25-26H,8-20H2,1-2H3,(H,30,31,32);4-5,16-17,21-22H,6-15H2,1-3H3;2-4,6-7,18,21-22,30H,5,8-17H2,1H3
InChIKeyVUWVSWNCBYOJIJ-UHFFFAOYSA-N
XLogP19.75
TPSA333.31 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002390.66
LogP ≤ 519.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Analyze [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone?
The IUPAC name of [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone (CID 161406368) is [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone.
What is the SMILES notation for [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone?
The canonical SMILES for [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone is COC1CCN(C2CCN(C(=O)c3ncnc(CCC4CCCN(c5ccccc5)C4)c3C)CC2)CC1.COC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C)c(Cl)c4)c3C)CC2)CC1.COC1CCN(C2CCN(C(=O)c3ncnc(NCC4CCN(c5ccccc5)CC4)c3C)CC2)CC1.Cc1c(CCCc2ccccc2)ncnc1C(=O)N1CCC(N2CCC(O)CC2)CC1.Cc1c(CCc2cccc(-c3ccccc3)c2)ncnc1C(=O)N1CCC(N2CCCC(O)C2)CC1.
What is the InChIKey of [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone?
The InChIKey is VUWVSWNCBYOJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O2.C30H36N4O2.C29H42N6O2.C26H35ClN4O2.C25H34N4O2/c1-23-28(11-10-24-7-6-16-35(21-24)25-8-4-3-5-9-25)31-22-32-29(23)30(36)34-17-12-26(13-18-34)33-19-14-27(37-2)15-20-33;1-22-28(13-12-23-7-5-10-25(19-23)24-8-3-2-4-9-24)31-21-32-29(22)30(36)33-17-14-26(15-18-33)34-16-6-11-27(35)20-34;1-22-27(29(36)35-16-10-25(11-17-35)34-18-12-26(37-2)13-19-34)31-21-32-28(22)30-20-23-8-14-33(15-9-23)24-6-4-3-5-7-24;1-18-4-5-20(16-23(18)27)6-7-24-19(2)25(29-17-28-24)26(32)31-12-8-21(9-13-31)30-14-10-22(33-3)11-15-30;1-19-23(9-5-8-20-6-3-2-4-7-20)26-18-27-24(19)25(31)29-14-10-21(11-15-29)28-16-12-22(30)13-17-28/h3-5,8-9,22,24,26-27H,6-7,10-21H2,1-2H3;2-5,7-10,19,21,26-27,35H,6,11-18,20H2,1H3;3-7,21,23,25-26H,8-20H2,1-2H3,(H,30,31,32);4-5,16-17,21-22H,6-15H2,1-3H3;2-4,6-7,18,21-22,30H,5,8-17H2,1H3.
What are the key properties of [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone?
[6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone has a molecular weight of 2390.66 g/mol, XLogP of 19.75, 32 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3-chloro-4-methylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]methanone;[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(3-phenylphenyl)ethyl]pyrimidin-4-yl]methanone;[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-(3-phenylpropyl)pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[2-(1-phenylpiperidin-3-yl)ethyl]pyrimidin-4-yl]methanone;[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-[5-methyl-6-[(1-phenylpiperidin-4-yl)methylamino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 161406368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).