2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one

C12H10F3N3O — CID 136900891

IUPAC2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESNC1(c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)6-1-2-8-7(5-6)9(19)18-10(17-8)11(16)3-4-11/h1-2,5H,3-4,16H2,(H,17,18,19)
InChIKeyIBPQRDQHETWJLL-UHFFFAOYSA-N
MW269.23 g/mol
LogP1.89
Rot. Bonds1

About 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one

2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136900891) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136900891
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESNC1(c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)6-1-2-8-7(5-6)9(19)18-10(17-8)11(16)3-4-11/h1-2,5H,3-4,16H2,(H,17,18,19)
InChIKeyIBPQRDQHETWJLL-UHFFFAOYSA-N
XLogP1.89
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136705332
2-(1-benzofuran-2-yl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 135925291
6-amino-2-[3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 137104076
2-(1-methylcyclohexyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 106827844
3,4-diamino-6-(trifluoromethyl)quinazolin-2-one
CID 59320586
2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
6-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 154400368
8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
CID 133083550
6-bromo-2-(4-fluoro-1-methylpiperidin-4-yl)-3H-quinazolin-4-one
CID 153382059
4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 140551089

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 136900891) is 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one is NC1(c2nc3ccc(C(F)(F)F)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is IBPQRDQHETWJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)6-1-2-8-7(5-6)9(19)18-10(17-8)11(16)3-4-11/h1-2,5H,3-4,16H2,(H,17,18,19).
What are the key properties of 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 269.23 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).