3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one

C15H10BrF2N3OS — CID 53490290

IUPAC3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
SMILESNn1c(SCc2ccc(Br)cc2F)nc2cc(F)ccc2c1=O
InChIInChI=1S/C15H10BrF2N3OS/c16-9-2-1-8(12(18)5-9)7-23-15-20-13-6-10(17)3-4-11(13)14(22)21(15)19/h1-6H,7,19H2
InChIKeyYKLHTUJKVZWXBQ-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.44
Rot. Bonds3

About 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one

3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one (PubChem CID 53490290) has the molecular formula C15H10BrF2N3OS and a molecular weight of 398.23 g/mol. Its IUPAC name is 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
PubChem CID53490290
Molecular FormulaC15H10BrF2N3OS
Molecular Weight398.23 g/mol
Exact Mass396.97
IUPAC Name3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
SMILESNn1c(SCc2ccc(Br)cc2F)nc2cc(F)ccc2c1=O
InChIInChI=1S/C15H10BrF2N3OS/c16-9-2-1-8(12(18)5-9)7-23-15-20-13-6-10(17)3-4-11(13)14(22)21(15)19/h1-6H,7,19H2
InChIKeyYKLHTUJKVZWXBQ-UHFFFAOYSA-N
XLogP3.44
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490307
3-amino-2-[(4-ethenylphenyl)methylsulfanyl]-7-fluoroquinazolin-4-one
CID 53490278
3-amino-7-fluoro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 53366632
3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 53490272
3-amino-6-bromo-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 53490231
3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653
3-amino-6-bromo-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490241
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one (CID 53490290) is 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one is Nn1c(SCc2ccc(Br)cc2F)nc2cc(F)ccc2c1=O.
What is the InChIKey of 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
The InChIKey is YKLHTUJKVZWXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2N3OS/c16-9-2-1-8(12(18)5-9)7-23-15-20-13-6-10(17)3-4-11(13)14(22)21(15)19/h1-6H,7,19H2.
What are the key properties of 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one?
3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one has a molecular weight of 398.23 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 53490290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).