3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

C37H48N4O3 — CID 42723180

About 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (PubChem CID 42723180) has the molecular formula C37H48N4O3 and a molecular weight of 596.82 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
• PubChem CID: 42723180
• Molecular Formula: C37H48N4O3
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.37
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
• SMILES: CCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
• InChI: InChI=1S/C37H48N4O3/c1-8-10-11-16-24-40(37(43)39-34-27(25(3)4)19-17-20-28(34)26(5)6)31(9-2)35-38-30-21-13-12-18-29(30)36(42)41(35)32-22-14-15-23-33(32)44-7/h12-15,17-23,25-26,31H,8-11,16,24H2,1-7H3,(H,39,43)
• InChIKey: QIJXKUYJMXJZKB-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	9.21
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 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (CID 42723180) is 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is CCCCCCN(C(=O)Nc1c(C(C)C)cccc1C(C)C)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?

The InChIKey is QIJXKUYJMXJZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3/c1-8-10-11-16-24-40(37(43)39-34-27(25(3)4)19-17-20-28(34)26(5)6)31(9-2)35-38-30-21-13-12-18-29(30)36(42)41(35)32-22-14-15-23-33(32)44-7/h12-15,17-23,25-26,31H,8-11,16,24H2,1-7H3,(H,39,43).

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?

3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea has a molecular weight of 596.82 g/mol, XLogP of 9.21, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is sourced from PubChem (CID 42723180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).