4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide

C27H31ClN4O6 — CID 155322951

About 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide

4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide (PubChem CID 155322951) has the molecular formula C27H31ClN4O6 and a molecular weight of 543.02 g/mol. Its IUPAC name is 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide.

Molecular Properties

• Compound Name: 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide
• PubChem CID: 155322951
• Molecular Formula: C27H31ClN4O6
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.19
• IUPAC Name: 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C27H31ClN4O6/c1-37-22-15-23(38-2)20(14-19(22)28)30-25(34)16-32-21-11-6-5-10-18(21)26(35)31(27(32)36)13-7-12-24(33)29-17-8-3-4-9-17/h5-6,10-11,14-15,17H,3-4,7-9,12-13,16H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: NLYBPJJNGWQWJA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide?

The IUPAC name of 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide (CID 155322951) is 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide.

What is the SMILES notation for 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide?

The canonical SMILES for 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CCCC(=O)NC3CCCC3)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide?

The InChIKey is NLYBPJJNGWQWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O6/c1-37-22-15-23(38-2)20(14-19(22)28)30-25(34)16-32-21-11-6-5-10-18(21)26(35)31(27(32)36)13-7-12-24(33)29-17-8-3-4-9-17/h5-6,10-11,14-15,17H,3-4,7-9,12-13,16H2,1-2H3,(H,29,33)(H,30,34).

What are the key properties of 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide?

4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide has a molecular weight of 543.02 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide is sourced from PubChem (CID 155322951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).