2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C82H82BrF2N17O4S3 — CID 159457595

About 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 159457595) has the molecular formula C82H82BrF2N17O4S3 and a molecular weight of 1583.77 g/mol. Its IUPAC name is 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 159457595
• Molecular Formula: C82H82BrF2N17O4S3
• Molecular Weight: 1583.77 g/mol
• Exact Mass: 1581.50
• IUPAC Name: 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)C(C)(c2ccc(F)c(Br)c2)N=C1N.CN1C(=O)[C@@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)s2)cnc1F
• InChI: InChI=1S/2C26H25N5OS.C19H21FN4OS.C11H11BrFN3O/c2*1-26(22-12-19(16-33-22)18-8-6-7-17(11-18)13-27)23(24(32)30(2)25(28)29-26)20-14-31(15-20)21-9-4-3-5-10-21;1-10-8-12(9-22-16(10)20)13-6-7-14(26-13)19(2)15(11-4-5-11)17(25)24(3)18(21)23-19;1-11(9(17)16(2)10(14)15-11)6-3-4-8(13)7(12)5-6/h2*3-12,16,20,23H,14-15H2,1-2H3,(H2,28,29);6-9,11,15H,4-5H2,1-3H3,(H2,21,23);3-5H,1-2H3,(H2,14,15)/t23-,26+;23-,26-;15-,19-;/m011./s1
• InChIKey: LUEIOLQFYYQJQW-GCASPMFGSA-N
• XLogP: 12.96
• TPSA: 301.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1583.77
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 159457595) is 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(C)(c2ccc(F)c(Br)c2)N=C1N.CN1C(=O)[C@@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1cc(-c2ccc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3C3CC3)s2)cnc1F.

What is the InChIKey of 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is LUEIOLQFYYQJQW-GCASPMFGSA-N. The full InChI is InChI=1S/2C26H25N5OS.C19H21FN4OS.C11H11BrFN3O/c2*1-26(22-12-19(16-33-22)18-8-6-7-17(11-18)13-27)23(24(32)30(2)25(28)29-26)20-14-31(15-20)21-9-4-3-5-10-21;1-10-8-12(9-22-16(10)20)13-6-7-14(26-13)19(2)15(11-4-5-11)17(25)24(3)18(21)23-19;1-11(9(17)16(2)10(14)15-11)6-3-4-8(13)7(12)5-6/h2*3-12,16,20,23H,14-15H2,1-2H3,(H2,28,29);6-9,11,15H,4-5H2,1-3H3,(H2,21,23);3-5H,1-2H3,(H2,14,15)/t23-,26+;23-,26-;15-,19-;/m011./s1.

What are the key properties of 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1583.77 g/mol, XLogP of 12.96, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(3-bromo-4-fluorophenyl)-3,5-dimethylimidazol-4-one;(5S,6S)-2-amino-5-cyclopropyl-6-[5-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 159457595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).