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

C9H10F3N3O — CID 83895444

IUPAC2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1CC(F)(F)F)CNC2
InChIInChI=1S/C9H10F3N3O/c1-5-14-7-3-13-2-6(7)8(16)15(5)4-9(10,11)12/h13H,2-4H2,1H3
InChIKeyUELJWFHINAXOOH-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.72
Rot. Bonds1

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

2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 83895444) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID83895444
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1CC(F)(F)F)CNC2
InChIInChI=1S/C9H10F3N3O/c1-5-14-7-3-13-2-6(7)8(16)15(5)4-9(10,11)12/h13H,2-4H2,1H3
InChIKeyUELJWFHINAXOOH-UHFFFAOYSA-N
XLogP0.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one (CID 83895444) is 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1CC(F)(F)F)CNC2.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is UELJWFHINAXOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-5-14-7-3-13-2-6(7)8(16)15(5)4-9(10,11)12/h13H,2-4H2,1H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one?
2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 233.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 83895444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).