3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide

C135H129F2N25O7S3 — CID 161395487

About 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide

3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide (PubChem CID 161395487) has the molecular formula C135H129F2N25O7S3 and a molecular weight of 2347.88 g/mol. Its IUPAC name is 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide
• PubChem CID: 161395487
• Molecular Formula: C135H129F2N25O7S3
• Molecular Weight: 2347.88 g/mol
• Exact Mass: 2345.96
• IUPAC Name: 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide
• SMILES: CC(C)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2nccs2)cc1.CC(F)(F)c1ccc(C2C(=O)NC(N)=N[C@]2(C)c2ccc(C#N)s2)cc1.CN1C(=O)C[C@@](C)(c2ccc3ncc(-c4cccs4)n3c2)N=C1N.CN1C(=O)[C@@H](Cc2ccccc2)[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C30H26N4O2.2C26H24N4O.C18H16F2N4OS.C18H22N4OS.C17H17N5OS/c31-29-33-30(24-14-6-2-7-15-24,25-16-8-3-9-17-25)28(36)34(29)21-23-13-10-18-26(19-23)32-27(35)20-22-11-4-1-5-12-22;2*1-26(22-13-7-12-21(16-22)20-11-6-10-19(14-20)17-27)23(15-18-8-4-3-5-9-18)24(31)30(2)25(28)29-26;1-17(13-8-7-12(9-21)26-13)14(15(25)23-16(22)24-17)10-3-5-11(6-4-10)18(2,19)20;1-11(2)12-5-7-13(8-6-12)14-15(23)22(4)17(19)21-18(14,3)16-20-9-10-24-16;1-17(8-15(23)21(2)16(18)20-17)11-5-6-14-19-9-12(22(14)10-11)13-4-3-7-24-13/h1-19H,20-21H2,(H2,31,33)(H,32,35);2*3-14,16,23H,15H2,1-2H3,(H2,28,29);3-8,14H,1-2H3,(H3,22,23,24,25);5-11,14H,1-4H3,(H2,19,21);3-7,9-10H,8H2,1-2H3,(H2,18,20)/t;23-,26+;23-,26-;14?,17-;14-,18+;17-/m.01110/s1
• InChIKey: VTNSYBNUJQHWHR-ZDLRDSOKSA-N
• XLogP: 21.32
• TPSA: 491.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.88
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide?

The IUPAC name of 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide (CID 161395487) is 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide.

What is the SMILES notation for 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide?

The canonical SMILES for 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide is CC(C)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2nccs2)cc1.CC(F)(F)c1ccc(C2C(=O)NC(N)=N[C@]2(C)c2ccc(C#N)s2)cc1.CN1C(=O)C[C@@](C)(c2ccc3ncc(-c4cccs4)n3c2)N=C1N.CN1C(=O)[C@@H](Cc2ccccc2)[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(NC(=O)Cc2ccccc2)c1.

What is the InChIKey of 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide?

The InChIKey is VTNSYBNUJQHWHR-ZDLRDSOKSA-N. The full InChI is InChI=1S/C30H26N4O2.2C26H24N4O.C18H16F2N4OS.C18H22N4OS.C17H17N5OS/c31-29-33-30(24-14-6-2-7-15-24,25-16-8-3-9-17-25)28(36)34(29)21-23-13-10-18-26(19-23)32-27(35)20-22-11-4-1-5-12-22;2*1-26(22-13-7-12-21(16-22)20-11-6-10-19(14-20)17-27)23(15-18-8-4-3-5-9-18)24(31)30(2)25(28)29-26;1-17(13-8-7-12(9-21)26-13)14(15(25)23-16(22)24-17)10-3-5-11(6-4-10)18(2,19)20;1-11(2)12-5-7-13(8-6-12)14-15(23)22(4)17(19)21-18(14,3)16-20-9-10-24-16;1-17(8-15(23)21(2)16(18)20-17)11-5-6-14-19-9-12(22(14)10-11)13-4-3-7-24-13/h1-19H,20-21H2,(H2,31,33)(H,32,35);2*3-14,16,23H,15H2,1-2H3,(H2,28,29);3-8,14H,1-2H3,(H3,22,23,24,25);5-11,14H,1-4H3,(H2,19,21);3-7,9-10H,8H2,1-2H3,(H2,18,20)/t;23-,26+;23-,26-;14?,17-;14-,18+;17-/m.01110/s1.

What are the key properties of 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide?

3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide has a molecular weight of 2347.88 g/mol, XLogP of 21.32, 23 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4S,5S)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;3-[3-[(4S,5R)-2-amino-5-benzyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-4-methyl-6-oxo-1,5-dihydropyrimidin-4-yl]thiophene-2-carbonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-(1,3-thiazol-2-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-thiophen-2-ylimidazo[1,2-a]pyridin-6-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 161395487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).