3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one

C8H8F3N3O — CID 83888505

IUPAC3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CC(F)(F)F)CNC2
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)3-14-4-13-6-2-12-1-5(6)7(14)15/h4,12H,1-3H2
InChIKeyJUCOYHJPHOMNOO-UHFFFAOYSA-N
MW219.17 g/mol
LogP0.41
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one

3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 83888505) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID83888505
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1CC(F)(F)F)CNC2
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)3-14-4-13-6-2-12-1-5(6)7(14)15/h4,12H,1-3H2
InChIKeyJUCOYHJPHOMNOO-UHFFFAOYSA-N
XLogP0.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one hydrochloride
CID 135534591
1,5,6,7-Tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 135416897
2-methyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 137308006
2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-one
CID 157023484
4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176123730
2,3-Dimethyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 51072226
2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83895444
2-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 99825431
2-amino-6-(2,2,2-trifluoroethyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136311368
2-(aminomethyl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136311424
5-(aminomethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136693499
2-(3,3,3-Trifluoropropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941293

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one (CID 83888505) is 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one is O=c1c2c(ncn1CC(F)(F)F)CNC2.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is JUCOYHJPHOMNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c9-8(10,11)3-14-4-13-6-2-12-1-5(6)7(14)15/h4,12H,1-3H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 219.17 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 83888505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).