3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea

C28H37ClN4O2 — CID 42720447

About 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea

3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea (PubChem CID 42720447) has the molecular formula C28H37ClN4O2 and a molecular weight of 497.08 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
• PubChem CID: 42720447
• Molecular Formula: C28H37ClN4O2
• Molecular Weight: 497.08 g/mol
• Exact Mass: 496.26
• IUPAC Name: 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
• SMILES: CCCCCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C
• InChI: InChI=1S/C28H37ClN4O2/c1-7-8-9-12-18-32(27(35)31-28(4,5)6)20(3)25-30-23-16-11-10-14-21(23)26(34)33(25)24-17-13-15-22(29)19(24)2/h10-11,13-17,20H,7-9,12,18H2,1-6H3,(H,31,35)
• InChIKey: NJZADCONCGGEAV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.08
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The IUPAC name of 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea (CID 42720447) is 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea.

What is the SMILES notation for 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The canonical SMILES for 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea is CCCCCCN(C(=O)NC(C)(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(Cl)c1C.

What is the InChIKey of 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The InChIKey is NJZADCONCGGEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O2/c1-7-8-9-12-18-32(27(35)31-28(4,5)6)20(3)25-30-23-16-11-10-14-21(23)26(34)33(25)24-17-13-15-22(29)19(24)2/h10-11,13-17,20H,7-9,12,18H2,1-6H3,(H,31,35).

What are the key properties of 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea has a molecular weight of 497.08 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea is sourced from PubChem (CID 42720447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).