bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one

C102H89Br2Cl2F5N22O5S2 — CID 158976564

About bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one

bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one (PubChem CID 158976564) has the molecular formula C102H89Br2Cl2F5N22O5S2 and a molecular weight of 2092.82 g/mol. Its IUPAC name is bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one.

Molecular Properties

• Compound Name: bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one
• PubChem CID: 158976564
• Molecular Formula: C102H89Br2Cl2F5N22O5S2
• Molecular Weight: 2092.82 g/mol
• Exact Mass: 2088.45
• IUPAC Name: bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one
• SMILES: CN1C(=O)C(C)(c2ccc(F)c(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@@H](c2cncc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(Br)ccc2Cl)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(Br)ccc2Cl)N=C1N.CN1C(=O)[C@H](c2cncc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/2C23H18N6OS.2C20H19BrClF2N3O.C16H15FN4O/c2*1-23(19-8-18(13-31-19)16-5-3-4-14(6-16)9-24)20(21(30)29(2)22(26)28-23)17-7-15(10-25)11-27-12-17;2*1-19(14-10-13(21)8-9-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24;1-16(14(22)21(2)15(18)20-16)11-5-6-13(17)12(8-11)10-4-3-7-19-9-10/h2*3-8,11-13,20H,1-2H3,(H2,26,28);2*4-10,16H,1-3H3,(H2,25,26);3-9H,1-2H3,(H2,18,20)/t20-,23+;20-,23-;2*16-,19+;/m0100./s1
• InChIKey: JOLUIQVUZYQUGZ-XOOIBIPWSA-N
• XLogP: 18.57
• TPSA: 427.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2092.82
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one?

The IUPAC name of bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one (CID 158976564) is bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one.

What is the SMILES notation for bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one?

The canonical SMILES for bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one is CN1C(=O)C(C)(c2ccc(F)c(-c3cccnc3)c2)N=C1N.CN1C(=O)[C@@H](c2cncc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(Br)ccc2Cl)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(Br)ccc2Cl)N=C1N.CN1C(=O)[C@H](c2cncc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one?

The InChIKey is JOLUIQVUZYQUGZ-XOOIBIPWSA-N. The full InChI is InChI=1S/2C23H18N6OS.2C20H19BrClF2N3O.C16H15FN4O/c2*1-23(19-8-18(13-31-19)16-5-3-4-14(6-16)9-24)20(21(30)29(2)22(26)28-23)17-7-15(10-25)11-27-12-17;2*1-19(14-10-13(21)8-9-15(14)22)16(17(28)27(3)18(25)26-19)11-4-6-12(7-5-11)20(2,23)24;1-16(14(22)21(2)15(18)20-16)11-5-6-13(17)12(8-11)10-4-3-7-19-9-10/h2*3-8,11-13,20H,1-2H3,(H2,26,28);2*4-10,16H,1-3H3,(H2,25,26);3-9H,1-2H3,(H2,18,20)/t20-,23+;20-,23-;2*16-,19+;/m0100./s1.

What are the key properties of bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one?

bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one has a molecular weight of 2092.82 g/mol, XLogP of 18.57, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5R,6S)-2-amino-6-(5-bromo-2-chlorophenyl)-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one);5-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-3-carbonitrile;2-amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3,5-dimethylimidazol-4-one is sourced from PubChem (CID 158976564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).