(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one

C98H93F12N17O7S2 — CID 160787481

IUPAC(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)n3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.COc1ccc(OC)c(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccsc1
InChIInChI=1S/2C21H19F6N3O.C20H23N3O3.C20H17N3OS.C16H15N5OS/c2*1-19(14-9-8-13(10-15(14)22)21(25,26)27)16(17(31)30(3)18(28)29-19)11-4-6-12(7-5-11)20(2,23)24;1-20(12-18(24)23(2)19(21)22-20)14-7-5-6-13(10-14)16-11-15(25-3)8-9-17(16)26-4;21-19-22-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18(24)23(19)13-15-11-12-25-14-15;1-16(7-14(22)21(2)15(18)20-16)13-6-10(9-23-13)12-5-3-4-11(8-17)19-12/h2*4-10,16H,1-3H3,(H2,28,29);5-11H,12H2,1-4H3,(H2,21,22);1-12,14H,13H2,(H2,21,22);3-6,9H,7H2,1-2H3,(H2,18,20)/t16-,19+;16-,19-;20-;;16-/m010.0/s1
InChIKeySBJZRWVBTZGAHC-YXYPPZJZSA-N
MW1913.04 g/mol
LogP17.67
Rot. Bonds16

About (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one

(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one (PubChem CID 160787481) has the molecular formula C98H93F12N17O7S2 and a molecular weight of 1913.04 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one
PubChem CID160787481
Molecular FormulaC98H93F12N17O7S2
Molecular Weight1913.04 g/mol
Exact Mass1911.67
IUPAC Name(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)n3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.COc1ccc(OC)c(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccsc1
InChIInChI=1S/2C21H19F6N3O.C20H23N3O3.C20H17N3OS.C16H15N5OS/c2*1-19(14-9-8-13(10-15(14)22)21(25,26)27)16(17(31)30(3)18(28)29-19)11-4-6-12(7-5-11)20(2,23)24;1-20(12-18(24)23(2)19(21)22-20)14-7-5-6-13(10-14)16-11-15(25-3)8-9-17(16)26-4;21-19-22-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18(24)23(19)13-15-11-12-25-14-15;1-16(7-14(22)21(2)15(18)20-16)13-6-10(9-23-13)12-5-3-4-11(8-17)19-12/h2*4-10,16H,1-3H3,(H2,28,29);5-11H,12H2,1-4H3,(H2,21,22);1-12,14H,13H2,(H2,21,22);3-6,9H,7H2,1-2H3,(H2,18,20)/t16-,19+;16-,19-;20-;;16-/m010.0/s1
InChIKeySBJZRWVBTZGAHC-YXYPPZJZSA-N
XLogP17.67
TPSA348.59 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.04
LogP ≤ 517.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(5-fluoro-6-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 160352845
(6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 162159897
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile
CID 158604862
3-[5-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile;2-amino-3,6-dimethyl-6-[5-(5-prop-1-ynyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;benzyl 4-[[2-amino-4-[3-(3-methoxyphenyl)phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 158906673

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one?
The IUPAC name of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one (CID 160787481) is (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)n3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2ccc(C(F)(F)F)cc2F)N=C1N.COc1ccc(OC)c(-c2cccc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccsc1.
What is the InChIKey of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one?
The InChIKey is SBJZRWVBTZGAHC-YXYPPZJZSA-N. The full InChI is InChI=1S/2C21H19F6N3O.C20H23N3O3.C20H17N3OS.C16H15N5OS/c2*1-19(14-9-8-13(10-15(14)22)21(25,26)27)16(17(31)30(3)18(28)29-19)11-4-6-12(7-5-11)20(2,23)24;1-20(12-18(24)23(2)19(21)22-20)14-7-5-6-13(10-14)16-11-15(25-3)8-9-17(16)26-4;21-19-22-20(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18(24)23(19)13-15-11-12-25-14-15;1-16(7-14(22)21(2)15(18)20-16)13-6-10(9-23-13)12-5-3-4-11(8-17)19-12/h2*4-10,16H,1-3H3,(H2,28,29);5-11H,12H2,1-4H3,(H2,21,22);1-12,14H,13H2,(H2,21,22);3-6,9H,7H2,1-2H3,(H2,18,20)/t16-,19+;16-,19-;20-;;16-/m010.0/s1.
What are the key properties of (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one?
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one has a molecular weight of 1913.04 g/mol, XLogP of 17.67, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(2,5-dimethoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;6-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-2-carbonitrile;2-amino-5,5-diphenyl-3-(thiophen-3-ylmethyl)imidazol-4-one is sourced from PubChem (CID 160787481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).