N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide

C30H31ClN4O4 — CID 22429771

About N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide

N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 22429771) has the molecular formula C30H31ClN4O4 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• PubChem CID: 22429771
• Molecular Formula: C30H31ClN4O4
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• SMILES: Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(C)c1
• InChI: InChI=1S/C30H31ClN4O4/c1-20-14-15-25(21(2)17-20)33-28(37)19-35-26-12-6-4-10-23(26)29(38)34(30(35)39)16-8-7-13-27(36)32-18-22-9-3-5-11-24(22)31/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: KUYOSHQBNFHEPA-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 22429771) is N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is Cc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c(C)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The InChIKey is KUYOSHQBNFHEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4/c1-20-14-15-25(21(2)17-20)33-28(37)19-35-26-12-6-4-10-23(26)29(38)34(30(35)39)16-8-7-13-27(36)32-18-22-9-3-5-11-24(22)31/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,32,36)(H,33,37).

What are the key properties of N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 547.06 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-5-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 22429771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).