6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid

C9H8F3N3O2 — CID 83919633

IUPAC6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncnc2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)3-15-1-5-6(2-15)13-4-14-7(5)8(16)17/h4H,1-3H2,(H,16,17)
InChIKeyNMPLRHLSVFLWOD-UHFFFAOYSA-N
MW247.18 g/mol
LogP1.05
Rot. Bonds2

About 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid

6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 83919633) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID83919633
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ncnc2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)3-15-1-5-6(2-15)13-4-14-7(5)8(16)17/h4H,1-3H2,(H,16,17)
InChIKeyNMPLRHLSVFLWOD-UHFFFAOYSA-N
XLogP1.05
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid (CID 83919633) is 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1ncnc2c1CN(CC(F)(F)F)C2.
What is the InChIKey of 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is NMPLRHLSVFLWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)3-15-1-5-6(2-15)13-4-14-7(5)8(16)17/h4H,1-3H2,(H,16,17).
What are the key properties of 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid?
6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 247.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 83919633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).