6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one

C14H10BrFN4O — CID 136739072

IUPAC6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrFN4O/c15-9-3-7(1-2-10(9)16)20-13-5-12-8(4-11(13)17)14(21)19-6-18-12/h1-6,20H,17H2,(H,18,19,21)
InChIKeyGFLISVZWSRTORA-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.15
Rot. Bonds2

About 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one

6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one (PubChem CID 136739072) has the molecular formula C14H10BrFN4O and a molecular weight of 349.16 g/mol. Its IUPAC name is 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one
PubChem CID136739072
Molecular FormulaC14H10BrFN4O
Molecular Weight349.16 g/mol
Exact Mass348.00
IUPAC Name6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one
SMILESNc1cc2c(=O)[nH]cnc2cc1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C14H10BrFN4O/c15-9-3-7(1-2-10(9)16)20-13-5-12-8(4-11(13)17)14(21)19-6-18-12/h1-6,20H,17H2,(H,18,19,21)
InChIKeyGFLISVZWSRTORA-UHFFFAOYSA-N
XLogP3.15
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-7-(2,6-dibromoanilino)-3H-quinazolin-4-one
CID 136697016
6-amino-7-(2-chloro-4-iodoanilino)-3H-quinazolin-4-one
CID 136716829
4-N-(3-bromo-4-fluorophenyl)quinoline-4,7-diamine
CID 103001760
5-N-(3-bromo-4-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 104775598
6-N-(3-bromo-4-fluorophenyl)-1H-indazole-5,6-diamine
CID 107490964
7-fluoro-6-(methylamino)-3H-quinazolin-4-one
CID 146792791
5-[(6-amino-4-oxo-3H-quinazolin-7-yl)amino]pentanamide
CID 136880867
6-amino-7-(thian-4-ylamino)-3H-quinazolin-4-one
CID 136952216
7-bromo-6-methylsulfanyl-3H-quinazolin-4-one
CID 135745151
4-N-(3-bromo-4-fluorophenyl)quinazoline-4,7-diamine
CID 104775655
6-amino-7-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987739
2-N-(3-bromo-4-fluorophenyl)pyrimidine-2,5-diamine
CID 104775622

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one (CID 136739072) is 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one is Nc1cc2c(=O)[nH]cnc2cc1Nc1ccc(F)c(Br)c1.
What is the InChIKey of 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one?
The InChIKey is GFLISVZWSRTORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O/c15-9-3-7(1-2-10(9)16)20-13-5-12-8(4-11(13)17)14(21)19-6-18-12/h1-6,20H,17H2,(H,18,19,21).
What are the key properties of 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one?
6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one has a molecular weight of 349.16 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-bromo-4-fluoroanilino)-3H-quinazolin-4-one is sourced from PubChem (CID 136739072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).