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

C31H36N4O3 — CID 5222429

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

1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea (PubChem CID 5222429) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea
• PubChem CID: 5222429
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)N(CCC(C)C)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H36N4O3/c1-6-28(34(20-19-21(2)3)31(37)32-23-13-11-22(4)12-14-23)29-33-27-10-8-7-9-26(27)30(36)35(29)24-15-17-25(38-5)18-16-24/h7-18,21,28H,6,19-20H2,1-5H3,(H,32,37)
• InChIKey: DZVJIZFXEYYZGN-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea (CID 5222429) is 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(OC)cc1)N(CCC(C)C)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is DZVJIZFXEYYZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-6-28(34(20-19-21(2)3)31(37)32-23-13-11-22(4)12-14-23)29-33-27-10-8-7-9-26(27)30(36)35(29)24-15-17-25(38-5)18-16-24/h7-18,21,28H,6,19-20H2,1-5H3,(H,32,37).

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

1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea has a molecular weight of 512.65 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(3-methylbutyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 5222429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).