(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide

C116H121F2N25O8S6 — CID 158564644

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 158564644) has the molecular formula C116H121F2N25O8S6 and a molecular weight of 2223.81 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide
• PubChem CID: 158564644
• Molecular Formula: C116H121F2N25O8S6
• Molecular Weight: 2223.81 g/mol
• Exact Mass: 2221.81
• IUPAC Name: (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide
• SMILES: CCCCOc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)C[C@@](C)(c2cc(-c3cnn(C)c3)cs2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCc2cccnc2)C(N)=N1.Cc1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cnc1F.Cc1ccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cc1C#N.[H]/N=C1\N(Cc2cccc(NS(=O)(=O)c3cccc(F)c3)c2)C(N)=NC1(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H24FN5O2S.C20H20N4OS.C20H25N3O2S.C18H18N4OS.C16H17FN4OS.C14H17N5OS/c29-23-14-8-16-25(18-23)37(35,36)33-24-15-7-9-20(17-24)19-34-26(30)28(32-27(34)31,21-10-3-1-4-11-21)22-12-5-2-6-13-22;1-20(16-4-5-17-15(11-16)7-10-26-17)12-18(25)24(19(21)23-20)9-6-14-3-2-8-22-13-14;1-4-5-9-25-16-8-6-7-14(10-16)15-11-17(26-13-15)20(2)12-18(24)23(3)19(21)22-20;1-11-4-5-12(6-13(11)9-19)14-7-15(24-10-14)18(2)8-16(23)22(3)17(20)21-18;1-9-4-10(7-19-14(9)17)11-5-12(23-8-11)16(2)6-13(22)21(3)15(18)20-16;1-14(5-12(20)19(3)13(15)17-14)11-4-9(8-21-11)10-6-16-18(2)7-10/h1-18,30,33H,19H2,(H2,31,32);2-5,7-8,10-11,13H,6,9,12H2,1H3,(H2,21,23);6-8,10-11,13H,4-5,9,12H2,1-3H3,(H2,21,22);4-7,10H,8H2,1-3H3,(H2,20,21);4-5,7-8H,6H2,1-3H3,(H2,18,20);4,6-8H,5H2,1-3H3,(H2,15,17)/b30-26-;;;;;/t;2*20-;18-;16-;14-/m.00000/s1
• InChIKey: HRHXCBFRQANESE-UTYILFMPSA-N
• XLogP: 19.14
• TPSA: 481.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.81
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide?

The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide (CID 158564644) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide is CCCCOc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.CN1C(=O)C[C@@](C)(c2cc(-c3cnn(C)c3)cs2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCc2cccnc2)C(N)=N1.Cc1cc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cnc1F.Cc1ccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)cc1C#N.[H]/N=C1\N(Cc2cccc(NS(=O)(=O)c3cccc(F)c3)c2)C(N)=NC1(c1ccccc1)c1ccccc1.

What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide?

The InChIKey is HRHXCBFRQANESE-UTYILFMPSA-N. The full InChI is InChI=1S/C28H24FN5O2S.C20H20N4OS.C20H25N3O2S.C18H18N4OS.C16H17FN4OS.C14H17N5OS/c29-23-14-8-16-25(18-23)37(35,36)33-24-15-7-9-20(17-24)19-34-26(30)28(32-27(34)31,21-10-3-1-4-11-21)22-12-5-2-6-13-22;1-20(16-4-5-17-15(11-16)7-10-26-17)12-18(25)24(19(21)23-20)9-6-14-3-2-8-22-13-14;1-4-5-9-25-16-8-6-7-14(10-16)15-11-17(26-13-15)20(2)12-18(24)23(3)19(21)22-20;1-11-4-5-12(6-13(11)9-19)14-7-15(24-10-14)18(2)8-16(23)22(3)17(20)21-18;1-9-4-10(7-19-14(9)17)11-5-12(23-8-11)16(2)6-13(22)21(3)15(18)20-16;1-14(5-12(20)19(3)13(15)17-14)11-4-9(8-21-11)10-6-16-18(2)7-10/h1-18,30,33H,19H2,(H2,31,32);2-5,7-8,10-11,13H,6,9,12H2,1H3,(H2,21,23);6-8,10-11,13H,4-5,9,12H2,1-3H3,(H2,21,22);4-7,10H,8H2,1-3H3,(H2,20,21);4-5,7-8H,6H2,1-3H3,(H2,18,20);4,6-8H,5H2,1-3H3,(H2,15,17)/b30-26-;;;;;/t;2*20-;18-;16-;14-/m.00000/s1.

What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide?

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 2223.81 g/mol, XLogP of 19.14, 23 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-3-ylethyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-butoxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(1-methylpyrazol-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-methylbenzonitrile;(6S)-2-amino-6-[4-(6-fluoro-5-methyl-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;N-[3-[(2-amino-5-imino-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 158564644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).