(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide

C92H94ClN19O9S2 — CID 162202200

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 162202200) has the molecular formula C92H94ClN19O9S2 and a molecular weight of 1709.47 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
• PubChem CID: 162202200
• Molecular Formula: C92H94ClN19O9S2
• Molecular Weight: 1709.47 g/mol
• Exact Mass: 1707.66
• IUPAC Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide
• SMILES: CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Cl)nn3)cs2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cncc([N+](=O)[O-])c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C3CCCCC3)C2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)NCCc2ccccn2)c1
• InChI: InChI=1S/C30H27N5O2.C23H19N5O4S.C22H18ClN5O2S.C17H30N4O/c31-29-34-30(24-12-3-1-4-13-24,25-14-5-2-6-15-25)28(37)35(29)21-22-10-9-11-23(20-22)27(36)33-19-17-26-16-7-8-18-32-26;1-23(19-9-16(12-33-19)15-8-17(28(30)31)11-25-10-15)20(21(29)27(2)22(24)26-23)14-3-4-18-13(7-14)5-6-32-18;1-22(17-10-14(11-31-17)15-4-6-18(23)27-26-15)19(20(29)28(2)21(24)25-22)13-3-5-16-12(9-13)7-8-30-16;1-17(11-15(22)20(2)16(18)19-17)13-7-6-10-21(12-13)14-8-4-3-5-9-14/h1-16,18,20H,17,19,21H2,(H2,31,34)(H,33,36);3-12,20H,1-2H3,(H2,24,26);3-11,19H,1-2H3,(H2,24,25);13-14H,3-12H2,1-2H3,(H2,18,19)/t;20?,23-;19?,22-;13?,17-/m.110/s1
• InChIKey: ZRSRELDRNMMHPH-GWZYEYELSA-N
• XLogP: 14.26
• TPSA: 388.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.47
LogP ≤ 5	14.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?

The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide (CID 162202200) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide.

What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?

The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide is CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Cl)nn3)cs2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cncc([N+](=O)[O-])c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(C3CCCCC3)C2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)NCCc2ccccn2)c1.

What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?

The InChIKey is ZRSRELDRNMMHPH-GWZYEYELSA-N. The full InChI is InChI=1S/C30H27N5O2.C23H19N5O4S.C22H18ClN5O2S.C17H30N4O/c31-29-34-30(24-12-3-1-4-13-24,25-14-5-2-6-15-25)28(37)35(29)21-22-10-9-11-23(20-22)27(36)33-19-17-26-16-7-8-18-32-26;1-23(19-9-16(12-33-19)15-8-17(28(30)31)11-25-10-15)20(21(29)27(2)22(24)26-23)14-3-4-18-13(7-14)5-6-32-18;1-22(17-10-14(11-31-17)15-4-6-18(23)27-26-15)19(20(29)28(2)21(24)25-22)13-3-5-16-12(9-13)7-8-30-16;1-17(11-15(22)20(2)16(18)19-17)13-7-6-10-21(12-13)14-8-4-3-5-9-14/h1-16,18,20H,17,19,21H2,(H2,31,34)(H,33,36);3-12,20H,1-2H3,(H2,24,26);3-11,19H,1-2H3,(H2,24,25);13-14H,3-12H2,1-2H3,(H2,18,19)/t;20?,23-;19?,22-;13?,17-/m.110/s1.

What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide?

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 1709.47 g/mol, XLogP of 14.26, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-chloropyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(1-benzofuran-5-yl)-3,6-dimethyl-6-[4-(5-nitro-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one;(6S)-2-amino-6-(1-cyclohexylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 162202200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).