5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

C30H31ClN4O5 — CID 15989431

About 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide

5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (PubChem CID 15989431) has the molecular formula C30H31ClN4O5 and a molecular weight of 563.05 g/mol. Its IUPAC name is 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
• PubChem CID: 15989431
• Molecular Formula: C30H31ClN4O5
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.20
• IUPAC Name: 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide
• SMILES: COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O
• InChI: InChI=1S/C30H31ClN4O5/c1-20-14-15-22(31)17-24(20)33-28(37)19-35-25-11-5-4-10-23(25)29(38)34(30(35)39)16-8-7-13-27(36)32-18-21-9-3-6-12-26(21)40-2/h3-6,9-12,14-15,17H,7-8,13,16,18-19H2,1-2H3,(H,32,36)(H,33,37)
• InChIKey: WGLPAMHYYNNLDO-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?

The IUPAC name of 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide (CID 15989431) is 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide.

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

The canonical SMILES for 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O.

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

The InChIKey is WGLPAMHYYNNLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5/c1-20-14-15-22(31)17-24(20)33-28(37)19-35-25-11-5-4-10-23(25)29(38)34(30(35)39)16-8-7-13-27(36)32-18-21-9-3-6-12-26(21)40-2/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 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide?

5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide has a molecular weight of 563.05 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 15989431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).