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

C10H11F4N3O2 — CID 136890511

IUPAC2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CNC2
InChIInChI=1S/C10H11F4N3O2/c11-9(12)10(13,14)4-19-3-7-16-6-2-15-1-5(6)8(18)17-7/h9,15H,1-4H2,(H,16,17,18)
InChIKeyZWBYYECUMUEZLP-UHFFFAOYSA-N
MW281.21 g/mol
LogP0.79
Rot. Bonds5

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

2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136890511) has the molecular formula C10H11F4N3O2 and a molecular weight of 281.21 g/mol. Its IUPAC name is 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136890511
Molecular FormulaC10H11F4N3O2
Molecular Weight281.21 g/mol
Exact Mass281.08
IUPAC Name2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CNC2
InChIInChI=1S/C10H11F4N3O2/c11-9(12)10(13,14)4-19-3-7-16-6-2-15-1-5(6)8(18)17-7/h9,15H,1-4H2,(H,16,17,18)
InChIKeyZWBYYECUMUEZLP-UHFFFAOYSA-N
XLogP0.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-Difluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136842552
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-(2,2,2-Trifluoroethoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136890510
2-(2,2,2-Trifluoroethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941432
4,5-dimethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136967812
2-[2-(2,2,2-Trifluoroethoxy)ethyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 137012999
2-(2-Ethoxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941270
2-(Methoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941275
2-(Propoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941276
2-(1-Ethoxypropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941332
2-(1-Methoxypropyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941368

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136890511) is 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(COCC(F)(F)C(F)F)nc2c1CNC2.
What is the InChIKey of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZWBYYECUMUEZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N3O2/c11-9(12)10(13,14)4-19-3-7-16-6-2-15-1-5(6)8(18)17-7/h9,15H,1-4H2,(H,16,17,18).
What are the key properties of 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 281.21 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3-tetrafluoropropoxymethyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136890511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).