6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C15H10F3N3O — CID 137104076

IUPAC6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESNc1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)9-3-1-2-8(6-9)13-20-12-5-4-10(19)7-11(12)14(22)21-13/h1-7H,19H2,(H,20,21,22)
InChIKeyUKXGDIVHGKVUOV-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.19
Rot. Bonds1

About 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 137104076) has the molecular formula C15H10F3N3O and a molecular weight of 305.26 g/mol. Its IUPAC name is 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID137104076
Molecular FormulaC15H10F3N3O
Molecular Weight305.26 g/mol
Exact Mass305.08
IUPAC Name6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESNc1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1
InChIInChI=1S/C15H10F3N3O/c16-15(17,18)9-3-1-2-8(6-9)13-20-12-5-4-10(19)7-11(12)14(22)21-13/h1-7H,19H2,(H,20,21,22)
InChIKeyUKXGDIVHGKVUOV-UHFFFAOYSA-N
XLogP3.19
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine
CID 23085660
6-(3-pyridin-4-ylpropoxy)-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 146333463
2-(1-benzofuran-2-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 135925291
6-fluoro-2-phenyl-3H-quinazolin-4-one
CID 135741351
5,6-difluoro-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 60980278
5-ethyl-4-hydroxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 63613617
actinium;6-hydroxy-2-(3-methylphenyl)-3H-quinazolin-4-one
CID 135999600
8-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one;N-[4-oxo-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-8-yl]pyrazine-2-carboxamide;pyrazine-2-carboxylic acid
CID 160508527
4,5-diiodo-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 67133332
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
ethyl 2-[5-hydroxy-6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-3H-benzimidazole-5-carboxylate
CID 136501769
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 137104076) is 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is Nc1ccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is UKXGDIVHGKVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O/c16-15(17,18)9-3-1-2-8(6-9)13-20-12-5-4-10(19)7-11(12)14(22)21-13/h1-7H,19H2,(H,20,21,22).
What are the key properties of 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 305.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137104076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).