3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea

C35H36N4O2 — CID 42718682

About 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea

3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea (PubChem CID 42718682) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
• PubChem CID: 42718682
• Molecular Formula: C35H36N4O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.28
• IUPAC Name: 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1cccc(C)c1)N(CCc1ccccc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C35H36N4O2/c1-5-31(33-36-30-20-10-9-19-29(30)34(40)39(33)28-18-11-13-24(2)23-28)38(22-21-27-16-7-6-8-17-27)35(41)37-32-25(3)14-12-15-26(32)4/h6-20,23,31H,5,21-22H2,1-4H3,(H,37,41)
• InChIKey: INKRQFSVPOQRCT-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

The IUPAC name of 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea (CID 42718682) is 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1cccc(C)c1)N(CCc1ccccc1)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

The InChIKey is INKRQFSVPOQRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-5-31(33-36-30-20-10-9-19-29(30)34(40)39(33)28-18-11-13-24(2)23-28)38(22-21-27-16-7-6-8-17-27)35(41)37-32-25(3)14-12-15-26(32)4/h6-20,23,31H,5,21-22H2,1-4H3,(H,37,41).

What are the key properties of 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea?

3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea has a molecular weight of 544.70 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 42718682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).