5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide

C27H27ClN4O6 — CID 22429577

About 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide

5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide (PubChem CID 22429577) has the molecular formula C27H27ClN4O6 and a molecular weight of 538.99 g/mol. Its IUPAC name is 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide.

Molecular Properties

• Compound Name: 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
• PubChem CID: 22429577
• Molecular Formula: C27H27ClN4O6
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.16
• IUPAC Name: 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
• SMILES: COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C27H27ClN4O6/c1-37-23-12-11-18(15-21(23)28)30-25(34)17-32-22-9-3-2-8-20(22)26(35)31(27(32)36)13-5-4-10-24(33)29-16-19-7-6-14-38-19/h2-3,6-9,11-12,14-15H,4-5,10,13,16-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: JQJMPAMFLFOMJB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 124.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?

The IUPAC name of 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide (CID 22429577) is 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide.

What is the SMILES notation for 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?

The canonical SMILES for 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide is COc1ccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?

The InChIKey is JQJMPAMFLFOMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O6/c1-37-23-12-11-18(15-21(23)28)30-25(34)17-32-22-9-3-2-8-20(22)26(35)31(27(32)36)13-5-4-10-24(33)29-16-19-7-6-14-38-19/h2-3,6-9,11-12,14-15H,4-5,10,13,16-17H2,1H3,(H,29,33)(H,30,34).

What are the key properties of 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?

5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide has a molecular weight of 538.99 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide is sourced from PubChem (CID 22429577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).