1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea

C30H34N4O3S — CID 42723154

About 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea (PubChem CID 42723154) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
• PubChem CID: 42723154
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC(C)C)C(=O)Nc1ccc(SC)cc1
• InChI: InChI=1S/C30H34N4O3S/c1-6-25(33(19-20(2)3)30(36)31-21-15-17-22(38-5)18-16-21)28-32-24-12-8-7-11-23(24)29(35)34(28)26-13-9-10-14-27(26)37-4/h7-18,20,25H,6,19H2,1-5H3,(H,31,36)
• InChIKey: QNZLKVCFMYRFBR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea (CID 42723154) is 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea.

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

The canonical SMILES for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC(C)C)C(=O)Nc1ccc(SC)cc1.

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

The InChIKey is QNZLKVCFMYRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-6-25(33(19-20(2)3)30(36)31-21-15-17-22(38-5)18-16-21)28-32-24-12-8-7-11-23(24)29(35)34(28)26-13-9-10-14-27(26)37-4/h7-18,20,25H,6,19H2,1-5H3,(H,31,36).

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

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea has a molecular weight of 530.69 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 42723154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).