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

C8H8F3N3O — CID 136941432

IUPAC2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1CNC2
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)1-6-13-5-3-12-2-4(5)7(15)14-6/h12H,1-3H2,(H,13,14,15)
InChIKeyPEADOBLRGXULSS-UHFFFAOYSA-N
MW219.17 g/mol
LogP0.48
Rot. Bonds1

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

2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941432) has the molecular formula C8H8F3N3O and a molecular weight of 219.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941432
Molecular FormulaC8H8F3N3O
Molecular Weight219.17 g/mol
Exact Mass219.06
IUPAC Name2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CC(F)(F)F)nc2c1CNC2
InChIInChI=1S/C8H8F3N3O/c9-8(10,11)1-6-13-5-3-12-2-4(5)7(15)14-6/h12H,1-3H2,(H,13,14,15)
InChIKeyPEADOBLRGXULSS-UHFFFAOYSA-N
XLogP0.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one hydrochloride
CID 136666284
2-cyclopropyl-5H,6H,7H-pyrrolo(3,4-d)pyrimidin-4-ol dihydrochloride
CID 137091720
2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol dihydrochloride
CID 137171590
2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-ol
CID 136108511
2-methyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 137308006
2,3-Dimethyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 51072226
3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83888505
2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83895444
2-Cyclopropyl-6,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4(5H)-one
CID 136108516
5-methyl-2-pyrrolidin-2-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136151984
2-[(cyclopropylamino)methyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136151986
5-methyl-2-(methylaminomethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197471

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941432) is 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(CC(F)(F)F)nc2c1CNC2.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is PEADOBLRGXULSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O/c9-8(10,11)1-6-13-5-3-12-2-4(5)7(15)14-6/h12H,1-3H2,(H,13,14,15).
What are the key properties of 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 219.17 g/mol, XLogP of 0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).