1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea

C31H30N4O3 — CID 3903105

About 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea (PubChem CID 3903105) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
• PubChem CID: 3903105
• Molecular Formula: C31H30N4O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.23
• IUPAC Name: 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea
• SMILES: Cc1ccc(-n2c(C(C)N(Cc3ccco3)C(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1C
• InChI: InChI=1S/C31H30N4O3/c1-20-15-16-24(18-22(20)3)35-29(32-28-14-8-6-12-26(28)30(35)36)23(4)34(19-25-11-9-17-38-25)31(37)33-27-13-7-5-10-21(27)2/h5-18,23H,19H2,1-4H3,(H,33,37)
• InChIKey: ZUERICPABWFTLN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	6.70
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]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?

The IUPAC name of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea (CID 3903105) is 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea is Cc1ccc(-n2c(C(C)N(Cc3ccco3)C(=O)Nc3ccccc3C)nc3ccccc3c2=O)cc1C.

What is the InChIKey of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?

The InChIKey is ZUERICPABWFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3/c1-20-15-16-24(18-22(20)3)35-29(32-28-14-8-6-12-26(28)30(35)36)23(4)34(19-25-11-9-17-38-25)31(37)33-27-13-7-5-10-21(27)2/h5-18,23H,19H2,1-4H3,(H,33,37).

What are the key properties of 1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea?

1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea has a molecular weight of 506.61 g/mol, XLogP of 6.70, 6 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]ethyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)urea is sourced from PubChem (CID 3903105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).