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

C9H10F3N3O2 — CID 136890510

IUPAC2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CNC2
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)4-17-3-7-14-6-2-13-1-5(6)8(16)15-7/h13H,1-4H2,(H,14,15,16)
InChIKeyDUMMWUDSEUOPJV-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.45
Rot. Bonds3

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

2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136890510) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136890510
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2c1CNC2
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)4-17-3-7-14-6-2-13-1-5(6)8(16)15-7/h13H,1-4H2,(H,14,15,16)
InChIKeyDUMMWUDSEUOPJV-UHFFFAOYSA-N
XLogP0.45
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-6-(2,2,2-trifluoroethyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 136311424
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136842552
4,5-dimethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890410
2-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136890508
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136890509
2-(2,2,3,3-Tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136890511
2-(3,3,3-Trifluoropropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941293
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941432
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 137012999
5-(aminomethyl)-2-(methoxymethyl)-4-methyl-1H-pyrimidin-6-one
CID 136308235
2-(2-Ethoxyethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136745822
2-(2-Ethoxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941270

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136890510) is 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(COCC(F)(F)F)nc2c1CNC2.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is DUMMWUDSEUOPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)4-17-3-7-14-6-2-13-1-5(6)8(16)15-7/h13H,1-4H2,(H,14,15,16).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 249.19 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136890510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).