3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

C30H33BrN4O3 — CID 5131817

IUPAC3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
SMILESCCCCN(C(=O)Nc1ccccc1Br)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C30H33BrN4O3/c1-4-7-20-34(30(37)33-26-15-11-9-13-24(26)31)27(5-2)28-32-25-14-10-8-12-23(25)29(36)35(28)21-16-18-22(19-17-21)38-6-3/h8-19,27H,4-7,20H2,1-3H3,(H,33,37)
InChIKeyCHMQHEUPFNWNBM-UHFFFAOYSA-N
MW577.52 g/mol
LogP7.33
Rot. Bonds10

About 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea

3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (PubChem CID 5131817) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
PubChem CID5131817
Molecular FormulaC30H33BrN4O3
Molecular Weight577.52 g/mol
Exact Mass576.17
IUPAC Name3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
SMILESCCCCN(C(=O)Nc1ccccc1Br)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1
InChIInChI=1S/C30H33BrN4O3/c1-4-7-20-34(30(37)33-26-15-11-9-13-24(26)31)27(5-2)28-32-25-14-10-8-12-23(25)29(36)35(28)21-16-18-22(19-17-21)38-6-3/h8-19,27H,4-7,20H2,1-3H3,(H,33,37)
InChIKeyCHMQHEUPFNWNBM-UHFFFAOYSA-N
XLogP7.33
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea with MolForge

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Related Compounds

3-(2-bromophenyl)-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 3497094
1-butyl-3-tert-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42716709
3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
1-butyl-3-(2-methylphenyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 42716190
3-(2-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propylurea
CID 42718730
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
CID 42719566
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)hexanamide
CID 42728546
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-propyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42718726
1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-phenylethyl)-3-(4-propan-2-ylphenyl)urea
CID 4215387
1-(2-methoxyethyl)-3-(2-methoxyphenyl)-1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 4023310
N-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 42721644
1-butyl-3-(2-methoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 4573937

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The IUPAC name of 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea (CID 5131817) is 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea.
What is the SMILES notation for 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The canonical SMILES for 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is CCCCN(C(=O)Nc1ccccc1Br)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(OCC)cc1.
What is the InChIKey of 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
The InChIKey is CHMQHEUPFNWNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-4-7-20-34(30(37)33-26-15-11-9-13-24(26)31)27(5-2)28-32-25-14-10-8-12-23(25)29(36)35(28)21-16-18-22(19-17-21)38-6-3/h8-19,27H,4-7,20H2,1-3H3,(H,33,37).
What are the key properties of 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea?
3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea has a molecular weight of 577.52 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea is sourced from PubChem (CID 5131817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).