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

C9H10F3N3O2S — CID 175875865

IUPAC2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCSc1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N3S.C2HF3O2/c1-11-7-9-3-5-2-8-4-6(5)10-7;3-2(4,5)1(6)7/h3,8H,2,4H2,1H3;(H,6,7)
InChIKeyVYZWZDCJAJQEOL-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.43
Rot. Bonds1

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

2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 175875865) has the molecular formula C9H10F3N3O2S and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID175875865
Molecular FormulaC9H10F3N3O2S
Molecular Weight281.26 g/mol
Exact Mass281.04
IUPAC Name2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCSc1ncc2c(n1)CNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N3S.C2HF3O2/c1-11-7-9-3-5-2-8-4-6(5)10-7;3-2(4,5)1(6)7/h3,8H,2,4H2,1H3;(H,6,7)
InChIKeyVYZWZDCJAJQEOL-UHFFFAOYSA-N
XLogP1.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 175875865) is 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is CSc1ncc2c(n1)CNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is VYZWZDCJAJQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S.C2HF3O2/c1-11-7-9-3-5-2-8-4-6(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-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?
2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 281.26 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175875865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).