3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea

C30H33BrN4O3 — CID 42723164

IUPAC3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
SMILESCCCCCN(C(=O)Nc1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C30H33BrN4O3/c1-4-6-11-20-34(30(37)32-22-18-16-21(31)17-19-22)25(5-2)28-33-24-13-8-7-12-23(24)29(36)35(28)26-14-9-10-15-27(26)38-3/h7-10,12-19,25H,4-6,11,20H2,1-3H3,(H,32,37)
InChIKeyMSLLPNATDPXDGI-UHFFFAOYSA-N
MW577.52 g/mol
LogP7.33
Rot. Bonds10

About 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea

3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea (PubChem CID 42723164) has the molecular formula C30H33BrN4O3 and a molecular weight of 577.52 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
PubChem CID42723164
Molecular FormulaC30H33BrN4O3
Molecular Weight577.52 g/mol
Exact Mass576.17
IUPAC Name3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea
SMILESCCCCCN(C(=O)Nc1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC
InChIInChI=1S/C30H33BrN4O3/c1-4-6-11-20-34(30(37)32-22-18-16-21(31)17-19-22)25(5-2)28-33-24-13-8-7-12-23(24)29(36)35(28)26-14-9-10-15-27(26)38-3/h7-10,12-19,25H,4-6,11,20H2,1-3H3,(H,32,37)
InChIKeyMSLLPNATDPXDGI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-methylphenyl)-1-pentylurea
CID 42723161
1-[1-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexyl-3-(4-methoxyphenyl)urea
CID 42719566
1-butyl-3-(2-methoxyphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 4573937
3-[2,6-di(propan-2-yl)phenyl]-1-hexyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42723180
3-(4-chlorophenyl)-1-ethyl-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 42722815
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42721038
4-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentylbenzamide
CID 42723520
3-(4-bromophenyl)-1-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-1-hexylurea
CID 42657652
1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)-3-(4-methylsulfanylphenyl)urea
CID 42723154
1-hexyl-3-(2-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42713559
3-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-1-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]urea
CID 4236506
1-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(4-nitrophenyl)-1-pentylurea
CID 4316745

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea?
The IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea (CID 42723164) is 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea?
The canonical SMILES for 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea is CCCCCN(C(=O)Nc1ccc(Br)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC.
What is the InChIKey of 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea?
The InChIKey is MSLLPNATDPXDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN4O3/c1-4-6-11-20-34(30(37)32-22-18-16-21(31)17-19-22)25(5-2)28-33-24-13-8-7-12-23(24)29(36)35(28)26-14-9-10-15-27(26)38-3/h7-10,12-19,25H,4-6,11,20H2,1-3H3,(H,32,37).
What are the key properties of 3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea?
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea 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-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-pentylurea is sourced from PubChem (CID 42723164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).