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

C29H31BrN4O3 — CID 42721038

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

3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea (PubChem CID 42721038) has the molecular formula C29H31BrN4O3 and a molecular weight of 563.50 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
• PubChem CID: 42721038
• Molecular Formula: C29H31BrN4O3
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
• SMILES: COc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O
• InChI: InChI=1S/C29H31BrN4O3/c1-19(2)17-18-33(29(36)31-22-15-13-21(30)14-16-22)20(3)27-32-24-10-6-5-9-23(24)28(35)34(27)25-11-7-8-12-26(25)37-4/h5-16,19-20H,17-18H2,1-4H3,(H,31,36)
• InChIKey: KXSZAWWYSRDCRE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea (CID 42721038) is 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea.

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

The canonical SMILES for 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea is COc1ccccc1-n1c(C(C)N(CCC(C)C)C(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O.

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

The InChIKey is KXSZAWWYSRDCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN4O3/c1-19(2)17-18-33(29(36)31-22-15-13-21(30)14-16-22)20(3)27-32-24-10-6-5-9-23(24)28(35)34(27)25-11-7-8-12-26(25)37-4/h5-16,19-20H,17-18H2,1-4H3,(H,31,36).

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

3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea has a molecular weight of 563.50 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea is sourced from PubChem (CID 42721038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).