(5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one

C31H24N10O8 — CID 75539363

About (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one

(5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one (PubChem CID 75539363) has the molecular formula C31H24N10O8 and a molecular weight of 664.60 g/mol. Its IUPAC name is (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one.

Molecular Properties

• Compound Name: (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one
• PubChem CID: 75539363
• Molecular Formula: C31H24N10O8
• Molecular Weight: 664.60 g/mol
• Exact Mass: 664.18
• IUPAC Name: (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one
• SMILES: COc1ccc(Nc2nc(Nc3ccc(OC)cc3[N+](=O)[O-])nc(NN3C(=O)/C(=C\c4ccco4)N=C3c3ccccc3)n2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H24N10O8/c1-47-19-10-12-22(25(16-19)40(43)44)33-29-35-30(34-23-13-11-20(48-2)17-26(23)41(45)46)37-31(36-29)38-39-27(18-7-4-3-5-8-18)32-24(28(39)42)15-21-9-6-14-49-21/h3-17H,1-2H3,(H3,33,34,35,36,37,38)/b24-15+
• InChIKey: GFZIGTRAZODIDS-BUVRLJJBSA-N
• XLogP: 5.44
• TPSA: 225.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one?

The IUPAC name of (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one (CID 75539363) is (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one.

What is the SMILES notation for (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one?

The canonical SMILES for (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one is COc1ccc(Nc2nc(Nc3ccc(OC)cc3[N+](=O)[O-])nc(NN3C(=O)/C(=C\c4ccco4)N=C3c3ccccc3)n2)c([N+](=O)[O-])c1.

What is the InChIKey of (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one?

The InChIKey is GFZIGTRAZODIDS-BUVRLJJBSA-N. The full InChI is InChI=1S/C31H24N10O8/c1-47-19-10-12-22(25(16-19)40(43)44)33-29-35-30(34-23-13-11-20(48-2)17-26(23)41(45)46)37-31(36-29)38-39-27(18-7-4-3-5-8-18)32-24(28(39)42)15-21-9-6-14-49-21/h3-17H,1-2H3,(H3,33,34,35,36,37,38)/b24-15+.

What are the key properties of (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one?

(5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one has a molecular weight of 664.60 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[[4,6-bis(4-methoxy-2-nitroanilino)-1,3,5-triazin-2-yl]amino]-5-(furan-2-ylmethylidene)-2-phenylimidazol-4-one is sourced from PubChem (CID 75539363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).