(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

C88H77BrClF3N16O6S4 — CID 157320491

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 157320491) has the molecular formula C88H77BrClF3N16O6S4 and a molecular weight of 1755.31 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
• PubChem CID: 157320491
• Molecular Formula: C88H77BrClF3N16O6S4
• Molecular Weight: 1755.31 g/mol
• Exact Mass: 1752.39
• IUPAC Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
• SMILES: CN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(c2sc(C#N)cc2Cl)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ncc(Br)s3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1ccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)cn1
• InChI: InChI=1S/C28H24N4O2.C21H17BrN4O2S2.C20H19FN4OS.C19H17ClF2N4OS/c1-34-25-16-15-22(18-30-25)21-10-8-9-20(17-21)19-32-26(33)28(31-27(32)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21(15-8-13(10-29-15)18-24-9-16(22)30-18)17(19(27)26(2)20(23)25-21)12-3-4-14-11(7-12)5-6-28-14;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-14(10-27-16)12-5-6-15(21)13(7-12)9-22;1-18(15-13(20)8-12(9-23)28-15)14(16(27)26(3)17(24)25-18)10-4-6-11(7-5-10)19(2,21)22/h2-18H,19H2,1H3,(H2,29,31);3-10,17H,1-2H3,(H2,23,25);5-8,10-11,17H,3-4H2,1-2H3,(H2,23,24);4-8,14H,1-3H3,(H2,24,25)/t;17?,21-;17-,20-;14?,18-/m.110/s1
• InChIKey: BECJGGVMVOMZHY-UXVXOHOKSA-N
• XLogP: 17.15
• TPSA: 330.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.31
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?

The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 157320491) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.

What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?

The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is CN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(c2sc(C#N)cc2Cl)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ncc(Br)s3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1ccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)cn1.

What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?

The InChIKey is BECJGGVMVOMZHY-UXVXOHOKSA-N. The full InChI is InChI=1S/C28H24N4O2.C21H17BrN4O2S2.C20H19FN4OS.C19H17ClF2N4OS/c1-34-25-16-15-22(18-30-25)21-10-8-9-20(17-21)19-32-26(33)28(31-27(32)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21(15-8-13(10-29-15)18-24-9-16(22)30-18)17(19(27)26(2)20(23)25-21)12-3-4-14-11(7-12)5-6-28-14;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-14(10-27-16)12-5-6-15(21)13(7-12)9-22;1-18(15-13(20)8-12(9-23)28-15)14(16(27)26(3)17(24)25-18)10-4-6-11(7-5-10)19(2,21)22/h2-18H,19H2,1H3,(H2,29,31);3-10,17H,1-2H3,(H2,23,25);5-8,10-11,17H,3-4H2,1-2H3,(H2,23,24);4-8,14H,1-3H3,(H2,24,25)/t;17?,21-;17-,20-;14?,18-/m.110/s1.

What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 1755.31 g/mol, XLogP of 17.15, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 157320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).