3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile

C105H93BrCl2F2N20O5S2 — CID 161238537

About 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile

3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 161238537) has the molecular formula C105H93BrCl2F2N20O5S2 and a molecular weight of 1967.97 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 161238537
• Molecular Formula: C105H93BrCl2F2N20O5S2
• Molecular Weight: 1967.97 g/mol
• Exact Mass: 1964.56
• IUPAC Name: 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: CN1C(=O)C(c2ccc(Br)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(Cl)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(Cl)s2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2)N=C1N
• InChI: InChI=1S/C23H19BrN4OS.2C22H21FN4O.C21H17ClN4O.C17H15ClN4OS/c1-23(19-11-17(13-30-19)16-5-3-4-14(10-16)12-25)20(15-6-8-18(24)9-7-15)21(29)28(2)22(26)27-23;2*1-21(16-4-3-5-17(23)12-16)18(19(28)27(2)20(25)26-21)14-6-8-15(9-7-14)22(13-24)10-11-22;1-26-19(27)21(25-20(26)23,16-8-10-24-11-9-16)17-6-2-4-14(12-17)15-5-3-7-18(22)13-15;1-17(8-14(23)22(2)16(20)21-17)13-7-12(15(18)24-13)11-5-3-4-10(6-11)9-19/h3-11,13,20H,1-2H3,(H2,26,27);2*3-9,12,18H,10-11H2,1-2H3,(H2,25,26);2-13H,1H3,(H2,23,25);3-7H,8H2,1-2H3,(H2,20,21)/t20?,23-;18-,21+;18-,21-;;17-/m101.0/s1
• InChIKey: UZRQPEPWFSKYTJ-YARLMNPFSA-N
• XLogP: 17.93
• TPSA: 401.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.97
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile (CID 161238537) is 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile is CN1C(=O)C(c2ccc(Br)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(Cl)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(C#N)c3)c(Cl)s2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(F)c2)N=C1N.

What is the InChIKey of 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is UZRQPEPWFSKYTJ-YARLMNPFSA-N. The full InChI is InChI=1S/C23H19BrN4OS.2C22H21FN4O.C21H17ClN4O.C17H15ClN4OS/c1-23(19-11-17(13-30-19)16-5-3-4-14(10-16)12-25)20(15-6-8-18(24)9-7-15)21(29)28(2)22(26)27-23;2*1-21(16-4-3-5-17(23)12-16)18(19(28)27(2)20(25)26-21)14-6-8-15(9-7-14)22(13-24)10-11-22;1-26-19(27)21(25-20(26)23,16-8-10-24-11-9-16)17-6-2-4-14(12-17)15-5-3-7-18(22)13-15;1-17(8-14(23)22(2)16(20)21-17)13-7-12(15(18)24-13)11-5-3-4-10(6-11)9-19/h3-11,13,20H,1-2H3,(H2,26,27);2*3-9,12,18H,10-11H2,1-2H3,(H2,25,26);2-13H,1H3,(H2,23,25);3-7H,8H2,1-2H3,(H2,20,21)/t20?,23-;18-,21+;18-,21-;;17-/m101.0/s1.

What are the key properties of 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile?

3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 1967.97 g/mol, XLogP of 17.93, 14 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S)-2-amino-5-(4-bromophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorothiophen-3-yl]benzonitrile;1-[4-[(4S,5S)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;1-[4-[(4S,5R)-2-amino-4-(3-fluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 161238537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).