3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one

C23H20BrN3O3 — CID 24990560

IUPAC3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NCc2ccc(Br)cc2)c1
InChIInChI=1S/C23H20BrN3O3/c1-29-18-11-16(12-19(13-18)30-2)22-26-21-6-4-3-5-20(21)23(28)27(22)25-14-15-7-9-17(24)10-8-15/h3-13,25H,14H2,1-2H3
InChIKeyWUDHWQLPPHRIAS-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.59
Rot. Bonds6

About 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one

3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one (PubChem CID 24990560) has the molecular formula C23H20BrN3O3 and a molecular weight of 466.34 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
PubChem CID24990560
Molecular FormulaC23H20BrN3O3
Molecular Weight466.34 g/mol
Exact Mass465.07
IUPAC Name3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NCc2ccc(Br)cc2)c1
InChIInChI=1S/C23H20BrN3O3/c1-29-18-11-16(12-19(13-18)30-2)22-26-21-6-4-3-5-20(21)23(28)27(22)25-14-15-7-9-17(24)10-8-15/h3-13,25H,14H2,1-2H3
InChIKeyWUDHWQLPPHRIAS-UHFFFAOYSA-N
XLogP4.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one (CID 24990560) is 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one is COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2NCc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
The InChIKey is WUDHWQLPPHRIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3/c1-29-18-11-16(12-19(13-18)30-2)22-26-21-6-4-3-5-20(21)23(28)27(22)25-14-15-7-9-17(24)10-8-15/h3-13,25H,14H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one?
3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one has a molecular weight of 466.34 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 24990560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).