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

C10H12F3N3O2 — CID 137012999

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CNC2
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)5-18-2-1-8-15-7-4-14-3-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyRVHLHDZUBYPRGI-UHFFFAOYSA-N
MW263.22 g/mol
LogP0.49
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 137012999) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID137012999
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCOCC(F)(F)F)nc2c1CNC2
InChIInChI=1S/C10H12F3N3O2/c11-10(12,13)5-18-2-1-8-15-7-4-14-3-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17)
InChIKeyRVHLHDZUBYPRGI-UHFFFAOYSA-N
XLogP0.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one
CID 137308006
2-methyl-3-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83895444
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]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136842430
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136842551
2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136842552
2-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136890510
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
4,5-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 137012982
2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137012998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 137012999) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(CCOCC(F)(F)F)nc2c1CNC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is RVHLHDZUBYPRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c11-10(12,13)5-18-2-1-8-15-7-4-14-3-6(7)9(17)16-8/h14H,1-5H2,(H,15,16,17).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 263.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137012999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).