2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one

C13H12F3N3O — CID 136705332

IUPAC2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCNC2)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)8-1-2-10-9(5-8)12(20)19-11(18-10)7-3-4-17-6-7/h1-2,5,7,17H,3-4,6H2,(H,18,19,20)
InChIKeyBFMGSLMIZFMFLY-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.02
Rot. Bonds1

About 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one

2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136705332) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136705332
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(C2CCNC2)nc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)8-1-2-10-9(5-8)12(20)19-11(18-10)7-3-4-17-6-7/h1-2,5,7,17H,3-4,6H2,(H,18,19,20)
InChIKeyBFMGSLMIZFMFLY-UHFFFAOYSA-N
XLogP2.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
2-(chloromethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 156870440
2-cyclopentyl-6-fluoro-3H-quinazolin-4-one
CID 137190164
2-cyclopropyl-6-methyl-3H-quinazolin-4-one
CID 136578643
2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 94917639
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
3-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 83808419
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 71742225
6-phenyl-2-pyrrolidin-3-yl-1H-benzimidazole
CID 130454688
6,7-dimethoxy-2-piperidin-4-yl-3H-quinazolin-4-one
CID 135853225
2-pyrrolidin-3-yl-5-(trifluoromethyl)aniline
CID 117103696

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one (CID 136705332) is 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c(C2CCNC2)nc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is BFMGSLMIZFMFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)8-1-2-10-9(5-8)12(20)19-11(18-10)7-3-4-17-6-7/h1-2,5,7,17H,3-4,6H2,(H,18,19,20).
What are the key properties of 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one?
2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 283.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136705332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).