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

C34H33ClN4O2 — CID 42715795

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

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (PubChem CID 42715795) has the molecular formula C34H33ClN4O2 and a molecular weight of 565.12 g/mol. Its IUPAC name is 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
• PubChem CID: 42715795
• Molecular Formula: C34H33ClN4O2
• Molecular Weight: 565.12 g/mol
• Exact Mass: 564.23
• IUPAC Name: 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(CCc1ccccc1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C34H33ClN4O2/c1-4-30(32-36-29-16-9-8-15-28(29)33(40)39(32)27-19-17-26(35)18-20-27)38(22-21-25-13-6-5-7-14-25)34(41)37-31-23(2)11-10-12-24(31)3/h5-20,30H,4,21-22H2,1-3H3,(H,37,41)
• InChIKey: OMDOVDKUKBSGMQ-UHFFFAOYSA-N
• XLogP: 7.88
• 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	565.12
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea (CID 42715795) is 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea.

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

The canonical SMILES for 1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(CCc1ccccc1)C(=O)Nc1c(C)cccc1C.

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

The InChIKey is OMDOVDKUKBSGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O2/c1-4-30(32-36-29-16-9-8-15-28(29)33(40)39(32)27-19-17-26(35)18-20-27)38(22-21-25-13-6-5-7-14-25)34(41)37-31-23(2)11-10-12-24(31)3/h5-20,30H,4,21-22H2,1-3H3,(H,37,41).

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

1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea has a molecular weight of 565.12 g/mol, XLogP of 7.88, 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-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea is sourced from PubChem (CID 42715795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).