2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one

C22H19BrN2O3 — CID 3159958

IUPAC2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(OC)c(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Br
InChIInChI=1S/C22H19BrN2O3/c1-27-19-13-20(28-2)17(23)12-16(19)21-24-18-11-7-6-10-15(18)22(26)25(21)14-8-4-3-5-9-14/h3-13,21,24H,1-2H3
InChIKeyUVTZSZQVGLJCLC-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.24
Rot. Bonds4

About 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one

2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 3159958) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID3159958
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one
SMILESCOc1cc(OC)c(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Br
InChIInChI=1S/C22H19BrN2O3/c1-27-19-13-20(28-2)17(23)12-16(19)21-24-18-11-7-6-10-15(18)22(26)25(21)14-8-4-3-5-9-14/h3-13,21,24H,1-2H3
InChIKeyUVTZSZQVGLJCLC-UHFFFAOYSA-N
XLogP5.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one (CID 3159958) is 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one is COc1cc(OC)c(C2Nc3ccccc3C(=O)N2c2ccccc2)cc1Br.
What is the InChIKey of 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is UVTZSZQVGLJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-27-19-13-20(28-2)17(23)12-16(19)21-24-18-11-7-6-10-15(18)22(26)25(21)14-8-4-3-5-9-14/h3-13,21,24H,1-2H3.
What are the key properties of 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one?
2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 439.31 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dimethoxyphenyl)-3-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3159958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).