3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide

C27H26BrN3O2 — CID 42719322

IUPAC3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H26BrN3O2/c1-5-24(30(4)26(32)19-9-8-10-20(28)16-19)25-29-23-12-7-6-11-22(23)27(33)31(25)21-14-13-17(2)18(3)15-21/h6-16,24H,5H2,1-4H3
InChIKeyZLFHEYFVPVVZNO-UHFFFAOYSA-N
MW504.43 g/mol
LogP5.99
Rot. Bonds5

About 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide

3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide (PubChem CID 42719322) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
PubChem CID42719322
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide
SMILESCCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C27H26BrN3O2/c1-5-24(30(4)26(32)19-9-8-10-20(28)16-19)25-29-23-12-7-6-11-22(23)27(33)31(25)21-14-13-17(2)18(3)15-21/h6-16,24H,5H2,1-4H3
InChIKeyZLFHEYFVPVVZNO-UHFFFAOYSA-N
XLogP5.99
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716248
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylbenzamide
CID 5108410
2-chloro-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylacetamide
CID 3905892
3-bromo-N-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzamide
CID 3494678
3-fluoro-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 42717578
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 4214005
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(2-phenylethyl)benzamide
CID 3897517
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3920095
3-bromo-N-butyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)propyl]benzamide
CID 42716312
N-benzyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]naphthalene-2-carboxamide
CID 5227003
4-tert-butyl-N-methyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]benzamide
CID 3941943
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethylbutanamide
CID 42719333

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide (CID 42719322) is 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide is CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1)N(C)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide?
The InChIKey is ZLFHEYFVPVVZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c1-5-24(30(4)26(32)19-9-8-10-20(28)16-19)25-29-23-12-7-6-11-22(23)27(33)31(25)21-14-13-17(2)18(3)15-21/h6-16,24H,5H2,1-4H3.
What are the key properties of 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide?
3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide has a molecular weight of 504.43 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzamide is sourced from PubChem (CID 42719322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).