3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one

C21H16BrN3O2 — CID 135871074

IUPAC3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(O)cc2)n1NCc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O2/c22-16-9-5-14(6-10-16)13-23-25-20(15-7-11-17(26)12-8-15)24-19-4-2-1-3-18(19)21(25)27/h1-12,23,26H,13H2
InChIKeyIGCJPDFAANRGAJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.28
Rot. Bonds4

About 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one

3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one (PubChem CID 135871074) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one
PubChem CID135871074
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one
SMILESO=c1c2ccccc2nc(-c2ccc(O)cc2)n1NCc1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O2/c22-16-9-5-14(6-10-16)13-23-25-20(15-7-11-17(26)12-8-15)24-19-4-2-1-3-18(19)21(25)27/h1-12,23,26H,13H2
InChIKeyIGCJPDFAANRGAJ-UHFFFAOYSA-N
XLogP4.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24990560
3-(benzylamino)-2-(4-fluorophenyl)quinazolin-4-one
CID 3389245
N-[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]-2-phenylacetamide
CID 23995928
3-[(4-bromophenyl)methylamino]-2-(2-methoxyphenyl)quinazolin-4-one
CID 24987957
3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)pyrido[3,4-d]pyrimidin-4-one
CID 25195810
3-[(4-bromophenyl)methylamino]-2-(4-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one
CID 25197257
4-bromo-N-[2-(4-tert-butylphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23968802
2,3-bis(4-bromophenyl)quinazolin-4-one
CID 3707353
N-[2-(4-bromophenyl)-4-oxoquinazolin-3-yl]-2-methylbenzamide
CID 23877246
3-[(4-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
CID 23907241
3-amino-2-(4-bromophenyl)quinazolin-4-one
CID 3604136
3-[(5-bromo-2-hydroxyphenyl)methylamino]-2-(3,4,5-trimethoxyphenyl)quinazolin-4-one
CID 6615114

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one?
The IUPAC name of 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one (CID 135871074) is 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one is O=c1c2ccccc2nc(-c2ccc(O)cc2)n1NCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one?
The InChIKey is IGCJPDFAANRGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c22-16-9-5-14(6-10-16)13-23-25-20(15-7-11-17(26)12-8-15)24-19-4-2-1-3-18(19)21(25)27/h1-12,23,26H,13H2.
What are the key properties of 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one?
3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one has a molecular weight of 422.28 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylamino]-2-(4-hydroxyphenyl)quinazolin-4-one is sourced from PubChem (CID 135871074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).