3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea

C28H29BrN4O3 — CID 42719884

IUPAC3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C28H29BrN4O3/c1-18-9-14-25(19(2)17-18)33-26(31-24-8-6-5-7-23(24)27(33)34)20(3)32(15-16-36-4)28(35)30-22-12-10-21(29)11-13-22/h5-14,17,20H,15-16H2,1-4H3,(H,30,35)
InChIKeyYLEVPALUHOMTJE-UHFFFAOYSA-N
MW549.47 g/mol
LogP6.01
Rot. Bonds7

About 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea

3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea (PubChem CID 42719884) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
PubChem CID42719884
Molecular FormulaC28H29BrN4O3
Molecular Weight549.47 g/mol
Exact Mass548.14
IUPAC Name3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C28H29BrN4O3/c1-18-9-14-25(19(2)17-18)33-26(31-24-8-6-5-7-23(24)27(33)34)20(3)32(15-16-36-4)28(35)30-22-12-10-21(29)11-13-22/h5-14,17,20H,15-16H2,1-4H3,(H,30,35)
InChIKeyYLEVPALUHOMTJE-UHFFFAOYSA-N
XLogP6.01
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea with MolForge

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Related Compounds

3-(4-bromophenyl)-1-(2-methoxyethyl)-1-[1-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 42723309
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-fluorophenyl)-1-(3-methoxypropyl)urea
CID 42728881
1-[1-[3-(2-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)-3-(3-methylphenyl)urea
CID 42721295
N-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
CID 42728858
3-(3-chlorophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42720531
3-(4-bromophenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(3-methylbutyl)urea
CID 42721038
1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-methyl-3-(3-methylphenyl)urea
CID 42720184
3-(4-bromophenyl)-1-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-propylurea
CID 42719714
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-phenyl-1-(2-phenylethyl)urea
CID 42720705
1-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)-1-propylurea
CID 3540139
3-(4-bromophenyl)-1-[1-[3-(4-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1-ethylurea
CID 42720263
3-(3-chlorophenyl)-1-(2-methoxyethyl)-1-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]urea
CID 42715557

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea (CID 42719884) is 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea is COCCN(C(=O)Nc1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?
The InChIKey is YLEVPALUHOMTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-18-9-14-25(19(2)17-18)33-26(31-24-8-6-5-7-23(24)27(33)34)20(3)32(15-16-36-4)28(35)30-22-12-10-21(29)11-13-22/h5-14,17,20H,15-16H2,1-4H3,(H,30,35).
What are the key properties of 3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea?
3-(4-bromophenyl)-1-[1-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea has a molecular weight of 549.47 g/mol, XLogP of 6.01, 7 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-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 42719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).