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

C30H33N5O5 — CID 4316745

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

1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea (PubChem CID 4316745) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea
• PubChem CID: 4316745
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea
• SMILES: CCCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
• InChI: InChI=1S/C30H33N5O5/c1-4-6-9-20-33(30(37)31-21-12-14-23(15-13-21)35(38)39)27(5-2)28-32-26-11-8-7-10-25(26)29(36)34(28)22-16-18-24(40-3)19-17-22/h7-8,10-19,27H,4-6,9,20H2,1-3H3,(H,31,37)
• InChIKey: APJMUKXHOQYZIS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea (CID 4316745) is 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea.

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

The canonical SMILES for 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea is CCCCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1.

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

The InChIKey is APJMUKXHOQYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-4-6-9-20-33(30(37)31-21-12-14-23(15-13-21)35(38)39)27(5-2)28-32-26-11-8-7-10-25(26)29(36)34(28)22-16-18-24(40-3)19-17-22/h7-8,10-19,27H,4-6,9,20H2,1-3H3,(H,31,37).

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

1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea has a molecular weight of 543.62 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea is sourced from PubChem (CID 4316745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).