1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea

C31H36N4O3 — CID 42723161

About 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea (PubChem CID 42723161) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea
• PubChem CID: 42723161
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea
• SMILES: CCCCCN(C(=O)Nc1ccc(C)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C31H36N4O3/c1-5-7-12-21-34(31(37)32-23-19-17-22(3)18-20-23)26(6-2)29-33-25-14-9-8-13-24(25)30(36)35(29)27-15-10-11-16-28(27)38-4/h8-11,13-20,26H,5-7,12,21H2,1-4H3,(H,32,37)
• InChIKey: SKFRCDUQYUGSLC-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea?

The IUPAC name of 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea (CID 42723161) is 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea.

What is the SMILES notation for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea?

The canonical SMILES for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea is CCCCCN(C(=O)Nc1ccc(C)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC.

What is the InChIKey of 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea?

The InChIKey is SKFRCDUQYUGSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-5-7-12-21-34(31(37)32-23-19-17-22(3)18-20-23)26(6-2)29-33-25-14-9-8-13-24(25)30(36)35(29)27-15-10-11-16-28(27)38-4/h8-11,13-20,26H,5-7,12,21H2,1-4H3,(H,32,37).

What are the key properties of 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea?

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea has a molecular weight of 512.65 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea is sourced from PubChem (CID 42723161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).