6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one

C15H11BrFN3O — CID 43447734

IUPAC6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one
SMILESNc1ccc2ncn(Cc3ccc(Br)cc3F)c(=O)c2c1
InChIInChI=1S/C15H11BrFN3O/c16-10-2-1-9(13(17)5-10)7-20-8-19-14-4-3-11(18)6-12(14)15(20)21/h1-6,8H,7,18H2
InChIKeyZDOAGQBHHXTBRA-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.93
Rot. Bonds2

About 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one

6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one (PubChem CID 43447734) has the molecular formula C15H11BrFN3O and a molecular weight of 348.18 g/mol. Its IUPAC name is 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one
PubChem CID43447734
Molecular FormulaC15H11BrFN3O
Molecular Weight348.18 g/mol
Exact Mass347.01
IUPAC Name6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one
SMILESNc1ccc2ncn(Cc3ccc(Br)cc3F)c(=O)c2c1
InChIInChI=1S/C15H11BrFN3O/c16-10-2-1-9(13(17)5-10)7-20-8-19-14-4-3-11(18)6-12(14)15(20)21/h1-6,8H,7,18H2
InChIKeyZDOAGQBHHXTBRA-UHFFFAOYSA-N
XLogP2.93
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 62197646
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
CID 62055159
6-bromo-3-[(2-bromo-4-fluorophenyl)methyl]quinazolin-4-one
CID 24596463
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
3-[(4-amino-2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 64768870
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505
1-[(4-bromo-2-fluorophenyl)methyl]-5-chlorobenzimidazole
CID 139609479
6-amino-3-[(2-methyltetrazol-5-yl)methyl]quinazolin-4-one
CID 107042807
6-bromo-3-[(2-phenoxyphenyl)methyl]quinazolin-4-one
CID 7488417

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one (CID 43447734) is 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one is Nc1ccc2ncn(Cc3ccc(Br)cc3F)c(=O)c2c1.
What is the InChIKey of 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one?
The InChIKey is ZDOAGQBHHXTBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3O/c16-10-2-1-9(13(17)5-10)7-20-8-19-14-4-3-11(18)6-12(14)15(20)21/h1-6,8H,7,18H2.
What are the key properties of 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one?
6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one has a molecular weight of 348.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(4-bromo-2-fluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 43447734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).