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

C29H25BrN4O4 — CID 42715840

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

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea (PubChem CID 42715840) has the molecular formula C29H25BrN4O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
• PubChem CID: 42715840
• Molecular Formula: C29H25BrN4O4
• Molecular Weight: 573.45 g/mol
• Exact Mass: 572.11
• IUPAC Name: 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)N(Cc1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C29H25BrN4O4/c1-19(33(18-22-8-7-17-38-22)29(36)32-25-11-5-6-12-26(25)37-2)27-31-24-10-4-3-9-23(24)28(35)34(27)21-15-13-20(30)14-16-21/h3-17,19H,18H2,1-2H3,(H,32,36)
• InChIKey: AYJMVBMUHNGOLQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea (CID 42715840) is 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea.

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

The canonical SMILES for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N(Cc1ccco1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Br)cc1.

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

The InChIKey is AYJMVBMUHNGOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O4/c1-19(33(18-22-8-7-17-38-22)29(36)32-25-11-5-6-12-26(25)37-2)27-31-24-10-4-3-9-23(24)28(35)34(27)21-15-13-20(30)14-16-21/h3-17,19H,18H2,1-2H3,(H,32,36).

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

1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea has a molecular weight of 573.45 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(furan-2-ylmethyl)-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 42715840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).