1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea

C28H29BrN4O2 — CID 42713867

IUPAC1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea
SMILESCCCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C28H29BrN4O2/c1-3-4-18-32(28(35)31-25-17-11-9-15-23(25)29)20(2)26-30-24-16-10-8-14-22(24)27(34)33(26)19-21-12-6-5-7-13-21/h5-17,20H,3-4,18-19H2,1-2H3,(H,31,35)
InChIKeyRGCSCEAFGPZVRZ-UHFFFAOYSA-N
MW533.47 g/mol
LogP6.60
Rot. Bonds8

About 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea

1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea (PubChem CID 42713867) has the molecular formula C28H29BrN4O2 and a molecular weight of 533.47 g/mol. Its IUPAC name is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea.

Molecular Properties

Compound Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea
PubChem CID42713867
Molecular FormulaC28H29BrN4O2
Molecular Weight533.47 g/mol
Exact Mass532.15
IUPAC Name1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea
SMILESCCCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C28H29BrN4O2/c1-3-4-18-32(28(35)31-25-17-11-9-15-23(25)29)20(2)26-30-24-16-10-8-14-22(24)27(34)33(26)19-21-12-6-5-7-13-21/h5-17,20H,3-4,18-19H2,1-2H3,(H,31,35)
InChIKeyRGCSCEAFGPZVRZ-UHFFFAOYSA-N
XLogP6.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromophenyl)-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)propyl]urea
CID 42713772
3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-phenylethyl)urea
CID 42713122
3-benzyl-1-butyl-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 42713300
1-butyl-3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42718557
1-butyl-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 42713309
1-butyl-3-(3-methylphenyl)-1-[(1R)-1-(4-oxo-3-propylquinazolin-2-yl)ethyl]urea
CID 7301354
1-benzyl-3-(2-bromophenyl)-1-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]urea
CID 42657422
3-(2-bromophenyl)-1-butyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]urea
CID 5131817
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methylbutyl)pentanamide
CID 42717832
1-benzyl-3-(2-bromophenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42712571
3-(2-methylphenyl)-1-[1-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718560
1-butyl-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2-methylphenyl)urea
CID 4007420

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea?
The IUPAC name of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea (CID 42713867) is 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea.
What is the SMILES notation for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea?
The canonical SMILES for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea is CCCCN(C(=O)Nc1ccccc1Br)C(C)c1nc2ccccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea?
The InChIKey is RGCSCEAFGPZVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O2/c1-3-4-18-32(28(35)31-25-17-11-9-15-23(25)29)20(2)26-30-24-16-10-8-14-22(24)27(34)33(26)19-21-12-6-5-7-13-21/h5-17,20H,3-4,18-19H2,1-2H3,(H,31,35).
What are the key properties of 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea?
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea has a molecular weight of 533.47 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-3-(2-bromophenyl)-1-butylurea is sourced from PubChem (CID 42713867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).