3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one

C101H100FN23O5S2 — CID 159398009

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one (PubChem CID 159398009) has the molecular formula C101H100FN23O5S2 and a molecular weight of 1799.20 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one
• PubChem CID: 159398009
• Molecular Formula: C101H100FN23O5S2
• Molecular Weight: 1799.20 g/mol
• Exact Mass: 1797.77
• IUPAC Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one
• SMILES: C/N=C1\NC(=O)C[C@@](C)(c2cccc(-c3ccccc3)c2)N1.C/N=C1\NC(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)N1.CC(C)c1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)nn2C)cc1.CN1C(=O)C[C@@](C)(c2cc(-c3ccnc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc3ncccc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C26H28N6O.C26H21N5OS.C18H19N3O.C16H17N5O.C15H15FN4OS/c1-16(2)18-9-11-19(12-10-18)23-24(33)31(4)25(28)29-26(23,3)22-14-21(30-32(22)5)20-8-6-7-17(13-20)15-27;1-26(22-13-20(15-33-22)17-6-3-5-16(11-17)14-27)23(24(32)31(2)25(28)30-26)19-8-9-21-18(12-19)7-4-10-29-21;1-18(12-16(22)20-17(19-2)21-18)15-10-6-9-14(11-15)13-7-4-3-5-8-13;1-16(7-14(22)20-15(17-2)21-16)13-5-3-4-11(6-13)12-8-18-10-19-9-12;1-15(7-13(21)20(2)14(17)19-15)11-5-10(8-22-11)9-3-4-18-12(16)6-9/h6-14,16,23H,1-5H3,(H2,28,29);3-13,15,23H,1-2H3,(H2,28,30);3-11H,12H2,1-2H3,(H2,19,20,21,22);3-6,8-10H,7H2,1-2H3,(H2,17,20,21,22);3-6,8H,7H2,1-2H3,(H2,17,19)/t23?,26-;23-,26+;18-;16-;15-/m10000/s1
• InChIKey: LMZAWWCZAQMBSD-GLEDWIBOSA-N
• XLogP: 14.95
• TPSA: 400.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1799.20
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one?

The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one (CID 159398009) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one.

What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one?

The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one is C/N=C1\NC(=O)C[C@@](C)(c2cccc(-c3ccccc3)c2)N1.C/N=C1\NC(=O)C[C@@](C)(c2cccc(-c3cncnc3)c2)N1.CC(C)c1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)nn2C)cc1.CN1C(=O)C[C@@](C)(c2cc(-c3ccnc(F)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc3ncccc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one?

The InChIKey is LMZAWWCZAQMBSD-GLEDWIBOSA-N. The full InChI is InChI=1S/C26H28N6O.C26H21N5OS.C18H19N3O.C16H17N5O.C15H15FN4OS/c1-16(2)18-9-11-19(12-10-18)23-24(33)31(4)25(28)29-26(23,3)22-14-21(30-32(22)5)20-8-6-7-17(13-20)15-27;1-26(22-13-20(15-33-22)17-6-3-5-16(11-17)14-27)23(24(32)31(2)25(28)30-26)19-8-9-21-18(12-19)7-4-10-29-21;1-18(12-16(22)20-17(19-2)21-18)15-10-6-9-14(11-15)13-7-4-3-5-8-13;1-16(7-14(22)20-15(17-2)21-16)13-5-3-4-11(6-13)12-8-18-10-19-9-12;1-15(7-13(21)20(2)14(17)19-15)11-5-10(8-22-11)9-3-4-18-12(16)6-9/h6-14,16,23H,1-5H3,(H2,28,29);3-13,15,23H,1-2H3,(H2,28,30);3-11H,12H2,1-2H3,(H2,19,20,21,22);3-6,8-10H,7H2,1-2H3,(H2,17,20,21,22);3-6,8H,7H2,1-2H3,(H2,17,19)/t23?,26-;23-,26+;18-;16-;15-/m10000/s1.

What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one?

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one has a molecular weight of 1799.20 g/mol, XLogP of 14.95, 13 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylphenyl)-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-quinolin-6-yl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[4-(2-fluoro-4-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-6-methyl-2-methylimino-6-(3-phenylphenyl)-1,3-diazinan-4-one;(6S)-6-methyl-2-methylimino-6-(3-pyrimidin-5-ylphenyl)-1,3-diazinan-4-one is sourced from PubChem (CID 159398009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).