N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide

C25H15ClN6O5 — CID 135682331

About N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide

N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide (PubChem CID 135682331) has the molecular formula C25H15ClN6O5 and a molecular weight of 514.89 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
• PubChem CID: 135682331
• Molecular Formula: C25H15ClN6O5
• Molecular Weight: 514.89 g/mol
• Exact Mass: 514.08
• IUPAC Name: N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide
• SMILES: N#Cc1c(-c2ccc(NC(=O)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
• InChI: InChI=1S/C25H15ClN6O5/c26-16-5-9-18(10-6-16)29-25-30-21(20(13-27)23(34)31-25)14-1-7-17(8-2-14)28-24(35)22(33)15-3-11-19(12-4-15)32(36)37/h1-12H,(H,28,35)(H2,29,30,31,34)
• InChIKey: SAOPSBRNRAPWHH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 170.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.89
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide?

The IUPAC name of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide (CID 135682331) is N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide.

What is the SMILES notation for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide?

The canonical SMILES for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide is N#Cc1c(-c2ccc(NC(=O)C(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.

What is the InChIKey of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide?

The InChIKey is SAOPSBRNRAPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN6O5/c26-16-5-9-18(10-6-16)29-25-30-21(20(13-27)23(34)31-25)14-1-7-17(8-2-14)28-24(35)22(33)15-3-11-19(12-4-15)32(36)37/h1-12H,(H,28,35)(H2,29,30,31,34).

What are the key properties of N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide?

N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide has a molecular weight of 514.89 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-(4-nitrophenyl)-2-oxoacetamide is sourced from PubChem (CID 135682331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).