2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

C11H10F3N3O — CID 136900817

IUPAC2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCNCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C11H10F3N3O/c1-15-5-9-16-8-4-6(11(12,13)14)2-3-7(8)10(18)17-9/h2-4,15H,5H2,1H3,(H,16,17,18)
InChIKeyQWIXNLZRBYMRQC-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.66
Rot. Bonds2

About 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one

2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136900817) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136900817
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESCNCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1
InChIInChI=1S/C11H10F3N3O/c1-15-5-9-16-8-4-6(11(12,13)14)2-3-7(8)10(18)17-9/h2-4,15H,5H2,1H3,(H,16,17,18)
InChIKeyQWIXNLZRBYMRQC-UHFFFAOYSA-N
XLogP1.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
7-fluoro-2-(methylaminomethyl)-3H-quinazolin-4-one
CID 136661154
methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
CID 135753613
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
6,7-dimethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-quinazolin-4-one
CID 135909907
7-bromo-2-[2-(methylamino)ethyl]-3H-quinazolin-4-one
CID 136705321
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 154747536
[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 135938153
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
CID 133083550
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136968750

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 136900817) is 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is CNCc1nc2cc(C(F)(F)F)ccc2c(=O)[nH]1.
What is the InChIKey of 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is QWIXNLZRBYMRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-15-5-9-16-8-4-6(11(12,13)14)2-3-7(8)10(18)17-9/h2-4,15H,5H2,1H3,(H,16,17,18).
What are the key properties of 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 257.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136900817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).