1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea

C35H36N4O3 — CID 3917353

About 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea (PubChem CID 3917353) has the molecular formula C35H36N4O3 and a molecular weight of 560.70 g/mol. Its IUPAC name is 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea
• PubChem CID: 3917353
• Molecular Formula: C35H36N4O3
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.28
• IUPAC Name: 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C35H36N4O3/c1-5-31(33-36-29-16-10-9-15-28(29)34(40)39(33)27-20-19-24(2)25(3)23-27)38(22-21-26-13-7-6-8-14-26)35(41)37-30-17-11-12-18-32(30)42-4/h6-20,23,31H,5,21-22H2,1-4H3,(H,37,41)
• InChIKey: COGDSWTXMQTHAW-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea (CID 3917353) is 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea.

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

The canonical SMILES for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(CCc1ccccc1)C(=O)Nc1ccccc1OC.

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

The InChIKey is COGDSWTXMQTHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3/c1-5-31(33-36-29-16-10-9-15-28(29)34(40)39(33)27-20-19-24(2)25(3)23-27)38(22-21-26-13-7-6-8-14-26)35(41)37-30-17-11-12-18-32(30)42-4/h6-20,23,31H,5,21-22H2,1-4H3,(H,37,41).

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

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea has a molecular weight of 560.70 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2-methoxyphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 3917353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).