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

C8H8F3N3S — CID 114739819

IUPAC2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCSc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C8H8F3N3S/c1-15-7-13-5-3-12-2-4(5)6(14-7)8(9,10)11/h12H,2-3H2,1H3
InChIKeyDFLHWZMPNMFZDI-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.82
Rot. Bonds1

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

2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114739819) has the molecular formula C8H8F3N3S and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114739819
Molecular FormulaC8H8F3N3S
Molecular Weight235.23 g/mol
Exact Mass235.04
IUPAC Name2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCSc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C8H8F3N3S/c1-15-7-13-5-3-12-2-4(5)6(14-7)8(9,10)11/h12H,2-3H2,1H3
InChIKeyDFLHWZMPNMFZDI-UHFFFAOYSA-N
XLogP1.82
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114739819) is 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CSc1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is DFLHWZMPNMFZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3S/c1-15-7-13-5-3-12-2-4(5)6(14-7)8(9,10)11/h12H,2-3H2,1H3.
What are the key properties of 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 235.23 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114739819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).