2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

C9H10F3N3O4S — CID 175028711

IUPAC2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N3O2S.C2HF3O2/c1-13(11,12)7-9-3-5-2-8-4-6(5)10-7;3-2(4,5)1(6)7/h3,8H,2,4H2,1H3;(H,6,7)
InChIKeyVGOOZEHBXSYBPV-UHFFFAOYSA-N
MW313.26 g/mol
LogP0.12
Rot. Bonds1

About 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 175028711) has the molecular formula C9H10F3N3O4S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID175028711
Molecular FormulaC9H10F3N3O4S
Molecular Weight313.26 g/mol
Exact Mass313.03
IUPAC Name2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N3O2S.C2HF3O2/c1-13(11,12)7-9-3-5-2-8-4-6(5)10-7;3-2(4,5)1(6)7/h3,8H,2,4H2,1H3;(H,6,7)
InChIKeyVGOOZEHBXSYBPV-UHFFFAOYSA-N
XLogP0.12
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 175028711) is 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is VGOOZEHBXSYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S.C2HF3O2/c1-13(11,12)7-9-3-5-2-8-4-6(5)10-7;3-2(4,5)1(6)7/h3,8H,2,4H2,1H3;(H,6,7).
What are the key properties of 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 313.26 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175028711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).