1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea

C31H35ClN4O2 — CID 42720303

About 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea

1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea (PubChem CID 42720303) has the molecular formula C31H35ClN4O2 and a molecular weight of 531.10 g/mol. Its IUPAC name is 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
• PubChem CID: 42720303
• Molecular Formula: C31H35ClN4O2
• Molecular Weight: 531.10 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C)N(CCC(C)C)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C31H35ClN4O2/c1-6-27(35(17-16-20(2)3)31(38)33-24-11-9-10-21(4)18-24)29-34-26-13-8-7-12-25(26)30(37)36(29)28-15-14-23(32)19-22(28)5/h7-15,18-20,27H,6,16-17H2,1-5H3,(H,33,38)
• InChIKey: JRHILHYTOYCJRS-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.10
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea (CID 42720303) is 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1C)N(CCC(C)C)C(=O)Nc1cccc(C)c1.

What is the InChIKey of 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea?

The InChIKey is JRHILHYTOYCJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O2/c1-6-27(35(17-16-20(2)3)31(38)33-24-11-9-10-21(4)18-24)29-34-26-13-8-7-12-25(26)30(37)36(29)28-15-14-23(32)19-22(28)5/h7-15,18-20,27H,6,16-17H2,1-5H3,(H,33,38).

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

1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea has a molecular weight of 531.10 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 42720303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).