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

C29H29ClN4O4 — CID 22429770

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

N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (PubChem CID 22429770) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• PubChem CID: 22429770
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide
• SMILES: Cc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1
• InChI: InChI=1S/C29H29ClN4O4/c1-20-9-8-11-22(17-20)32-27(36)19-34-25-14-5-3-12-23(25)28(37)33(29(34)38)16-7-6-15-26(35)31-18-21-10-2-4-13-24(21)30/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36)
• InChIKey: XSLJKNNSBFVZAD-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.25
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-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide (CID 22429770) is N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is Cc1cccc(NC(=O)Cn2c(=O)n(CCCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)c1.

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

The InChIKey is XSLJKNNSBFVZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-20-9-8-11-22(17-20)32-27(36)19-34-25-14-5-3-12-23(25)28(37)33(29(34)38)16-7-6-15-26(35)31-18-21-10-2-4-13-24(21)30/h2-5,8-14,17H,6-7,15-16,18-19H2,1H3,(H,31,35)(H,32,36).

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

N-[(2-chlorophenyl)methyl]-5-[1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide has a molecular weight of 533.03 g/mol, XLogP of 4.25, 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-(3-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]pentanamide is sourced from PubChem (CID 22429770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).