3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one

C15H12BrN3O — CID 62055159

IUPAC3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
SMILESNc1ccc(Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C15H12BrN3O/c16-11-3-6-14-13(7-11)15(20)19(9-18-14)8-10-1-4-12(17)5-2-10/h1-7,9H,8,17H2
InChIKeyKYLQXKBVKNAXSO-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.79
Rot. Bonds2

About 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one

3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one (PubChem CID 62055159) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
PubChem CID62055159
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
SMILESNc1ccc(Cn2cnc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C15H12BrN3O/c16-11-3-6-14-13(7-11)15(20)19(9-18-14)8-10-1-4-12(17)5-2-10/h1-7,9H,8,17H2
InChIKeyKYLQXKBVKNAXSO-UHFFFAOYSA-N
XLogP2.79
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 4531532
6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one
CID 43447734
6-bromo-3-[(5-chlorothiophen-2-yl)methyl]quinazolin-4-one
CID 47112822
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
6-bromo-3-(2-pyridin-4-ylethyl)quinazolin-4-one
CID 17409122
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463
6-bromo-3-[(4-tert-butyl-2,6-dimethylphenyl)methyl]quinazolin-4-one
CID 7488425
6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one
CID 16619810

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one (CID 62055159) is 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one is Nc1ccc(Cn2cnc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one?
The InChIKey is KYLQXKBVKNAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-11-3-6-14-13(7-11)15(20)19(9-18-14)8-10-1-4-12(17)5-2-10/h1-7,9H,8,17H2.
What are the key properties of 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one?
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one has a molecular weight of 330.19 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one is sourced from PubChem (CID 62055159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).