6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C12H12F3N3O — CID 178097284

IUPAC6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)N)cc2c(=O)[nH]1
InChIInChI=1S/C12H12F3N3O/c1-5(16)7-3-8-10(4-9(7)12(13,14)15)17-6(2)18-11(8)19/h3-5H,16H2,1-2H3,(H,17,18,19)
InChIKeyUGPQLNBQMLXHPM-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.27
Rot. Bonds1

About 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097284) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID178097284
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c(C(C)N)cc2c(=O)[nH]1
InChIInChI=1S/C12H12F3N3O/c1-5(16)7-3-8-10(4-9(7)12(13,14)15)17-6(2)18-11(8)19/h3-5H,16H2,1-2H3,(H,17,18,19)
InChIKeyUGPQLNBQMLXHPM-UHFFFAOYSA-N
XLogP2.27
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-amino-3-tri(propan-2-yl)silyloxypropyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097390
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-pyrido[3,2-d]pyrimidin-4-one
CID 178098237
2-methylpropane;2-methyl-6-[(E)-sulfanyliminomethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097651
6-(1-aminoethyl)-8-bromo-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178097786
tert-butyl 4-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]benzoate
CID 178098058
methyl 3-fluoro-4-[1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethoxy]benzoate
CID 178097194
methyl 4-fluoro-5-[[(1S)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097850
6,7-difluoro-2-methyl-3H-quinazolin-4-one
CID 135742282
tert-butyl 4-[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]propoxy]benzoate
CID 178098043
methyl 6-cyclopropyl-5-[[(1R)-1-[2-methyl-4-oxo-7-(trifluoromethyl)-3H-quinazolin-6-yl]ethyl]amino]pyridine-2-carboxylate
CID 178097250
6-iodo-2-methyl-7-propan-2-yl-3H-quinazolin-4-one
CID 135428135
2-methyl-6-[(1S)-1-[4-(6-oxa-3-azabicyclo[3.1.1]heptane-3-carbonyl)anilino]ethyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 178098113

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097284) is 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c(C(C)N)cc2c(=O)[nH]1.
What is the InChIKey of 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is UGPQLNBQMLXHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-5(16)7-3-8-10(4-9(7)12(13,14)15)17-6(2)18-11(8)19/h3-5H,16H2,1-2H3,(H,17,18,19).
What are the key properties of 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?
6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 271.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).