2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C9H10F3N3O2S — CID 114739941

IUPAC2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCS(=O)(=O)Cc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C9H10F3N3O2S/c1-18(16,17)4-7-14-6-3-13-2-5(6)8(15-7)9(10,11)12/h13H,2-4H2,1H3
InChIKeyIYPHORWHRIRWBA-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.64
Rot. Bonds2

About 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739941) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739941
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCS(=O)(=O)Cc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C9H10F3N3O2S/c1-18(16,17)4-7-14-6-3-13-2-5(6)8(15-7)9(10,11)12/h13H,2-4H2,1H3
InChIKeyIYPHORWHRIRWBA-UHFFFAOYSA-N
XLogP0.64
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739941) is 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CS(=O)(=O)Cc1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is IYPHORWHRIRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2S/c1-18(16,17)4-7-14-6-3-13-2-5(6)8(15-7)9(10,11)12/h13H,2-4H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 281.26 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).