2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one

C95H122ClF3N24O9S4 — CID 158884020

IUPAC2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(N(C)C)cc2C)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(OC)nc2C)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2cnc(N(C)C)cc2C)n(CC)c1=O
InChIInChI=1S/C25H34N6O2S.C24H33N7O2S.C23H25ClF3N5O2S.C23H30N6O3S/c1-7-31-23(19-10-9-18(29(5)6)13-16(19)3)27-17(4)22(24(31)32)28-20-14-30(15-21(20)33-8-2)25-26-11-12-34-25;1-7-31-22(17-12-26-20(29(5)6)11-15(17)3)27-16(4)21(23(31)32)28-18-13-30(14-19(18)33-8-2)24-25-9-10-34-24;1-4-32-20(15-7-6-14(10-16(15)24)23(25,26)27)29-13(3)19(21(32)33)30-17-11-31(12-18(17)34-5-2)22-28-8-9-35-22;1-6-29-21(16-8-9-19(31-5)25-14(16)3)26-15(4)20(22(29)30)27-17-12-28(13-18(17)32-7-2)23-24-10-11-33-23/h9-13,20-21,28H,7-8,14-15H2,1-6H3;9-12,18-19,28H,7-8,13-14H2,1-6H3;6-10,17-18,30H,4-5,11-12H2,1-3H3;8-11,17-18,27H,6-7,12-13H2,1-5H3/t20?,21-;18?,19-;2*17?,18-/m0000/s1
InChIKeyJDJRBNYZDNIOLL-SFGHPRNCSA-N
MW1964.89 g/mol
LogP15.13
Rot. Bonds31

About 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one

2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one (PubChem CID 158884020) has the molecular formula C95H122ClF3N24O9S4 and a molecular weight of 1964.89 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one
PubChem CID158884020
Molecular FormulaC95H122ClF3N24O9S4
Molecular Weight1964.89 g/mol
Exact Mass1962.84
IUPAC Name2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one
SMILESCCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(N(C)C)cc2C)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(OC)nc2C)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2cnc(N(C)C)cc2C)n(CC)c1=O
InChIInChI=1S/C25H34N6O2S.C24H33N7O2S.C23H25ClF3N5O2S.C23H30N6O3S/c1-7-31-23(19-10-9-18(29(5)6)13-16(19)3)27-17(4)22(24(31)32)28-20-14-30(15-21(20)33-8-2)25-26-11-12-34-25;1-7-31-22(17-12-26-20(29(5)6)11-15(17)3)27-16(4)21(23(31)32)28-18-13-30(14-19(18)33-8-2)24-25-9-10-34-24;1-4-32-20(15-7-6-14(10-16(15)24)23(25,26)27)29-13(3)19(21(32)33)30-17-11-31(12-18(17)34-5-2)22-28-8-9-35-22;1-6-29-21(16-8-9-19(31-5)25-14(16)3)26-15(4)20(22(29)30)27-17-12-28(13-18(17)32-7-2)23-24-10-11-33-23/h9-13,20-21,28H,7-8,14-15H2,1-6H3;9-12,18-19,28H,7-8,13-14H2,1-6H3;6-10,17-18,30H,4-5,11-12H2,1-3H3;8-11,17-18,27H,6-7,12-13H2,1-5H3/t20?,21-;18?,19-;2*17?,18-/m0000/s1
InChIKeyJDJRBNYZDNIOLL-SFGHPRNCSA-N
XLogP15.13
TPSA330.61 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.89
LogP ≤ 515.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Analyze 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one (CID 158884020) is 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one is CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(N(C)C)cc2C)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(OC)nc2C)n(CC)c1=O.CCO[C@H]1CN(c2nccs2)CC1Nc1c(C)nc(-c2cnc(N(C)C)cc2C)n(CC)c1=O.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one?
The InChIKey is JDJRBNYZDNIOLL-SFGHPRNCSA-N. The full InChI is InChI=1S/C25H34N6O2S.C24H33N7O2S.C23H25ClF3N5O2S.C23H30N6O3S/c1-7-31-23(19-10-9-18(29(5)6)13-16(19)3)27-17(4)22(24(31)32)28-20-14-30(15-21(20)33-8-2)25-26-11-12-34-25;1-7-31-22(17-12-26-20(29(5)6)11-15(17)3)27-16(4)21(23(31)32)28-18-13-30(14-19(18)33-8-2)24-25-9-10-34-24;1-4-32-20(15-7-6-14(10-16(15)24)23(25,26)27)29-13(3)19(21(32)33)30-17-11-31(12-18(17)34-5-2)22-28-8-9-35-22;1-6-29-21(16-8-9-19(31-5)25-14(16)3)26-15(4)20(22(29)30)27-17-12-28(13-18(17)32-7-2)23-24-10-11-33-23/h9-13,20-21,28H,7-8,14-15H2,1-6H3;9-12,18-19,28H,7-8,13-14H2,1-6H3;6-10,17-18,30H,4-5,11-12H2,1-3H3;8-11,17-18,27H,6-7,12-13H2,1-5H3/t20?,21-;18?,19-;2*17?,18-/m0000/s1.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one has a molecular weight of 1964.89 g/mol, XLogP of 15.13, 31 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 158884020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).