1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea

C31H36N4O3 — CID 3985604

About 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea

1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea (PubChem CID 3985604) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea
• PubChem CID: 3985604
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea
• SMILES: CCc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O
• InChI: InChI=1S/C31H36N4O3/c1-6-23-12-7-10-17-28(23)35-29(33-27-16-9-8-15-26(27)30(35)36)22(4)34(19-18-21(2)3)31(37)32-24-13-11-14-25(20-24)38-5/h7-17,20-22H,6,18-19H2,1-5H3,(H,32,37)
• InChIKey: YQSVDSPDHUOFEI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea?

The IUPAC name of 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea (CID 3985604) is 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea.

What is the SMILES notation for 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea?

The canonical SMILES for 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea is CCc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)Nc2cccc(OC)c2)nc2ccccc2c1=O.

What is the InChIKey of 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea?

The InChIKey is YQSVDSPDHUOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-6-23-12-7-10-17-28(23)35-29(33-27-16-9-8-15-26(27)30(35)36)22(4)34(19-18-21(2)3)31(37)32-24-13-11-14-25(20-24)38-5/h7-17,20-22H,6,18-19H2,1-5H3,(H,32,37).

What are the key properties of 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea?

1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea has a molecular weight of 512.65 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methoxyphenyl)-1-(3-methylbutyl)urea is sourced from PubChem (CID 3985604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).