2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C10H12F3N3O2S — CID 114739979

IUPAC2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(c1nc2c(c(C(F)(F)F)n1)CNC2)S(C)(=O)=O
InChIInChI=1S/C10H12F3N3O2S/c1-5(19(2,17)18)9-15-7-4-14-3-6(7)8(16-9)10(11,12)13/h5,14H,3-4H2,1-2H3
InChIKeyORBHRZJOCQCWOC-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.20
Rot. Bonds2

About 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739979) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739979
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Name2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCC(c1nc2c(c(C(F)(F)F)n1)CNC2)S(C)(=O)=O
InChIInChI=1S/C10H12F3N3O2S/c1-5(19(2,17)18)9-15-7-4-14-3-6(7)8(16-9)10(11,12)13/h5,14H,3-4H2,1-2H3
InChIKeyORBHRZJOCQCWOC-UHFFFAOYSA-N
XLogP1.20
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739979) is 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CC(c1nc2c(c(C(F)(F)F)n1)CNC2)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is ORBHRZJOCQCWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-5(19(2,17)18)9-15-7-4-14-3-6(7)8(16-9)10(11,12)13/h5,14H,3-4H2,1-2H3.
What are the key properties of 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 295.29 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfonylethyl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).