(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate

C10H9BF3N3O3S2 — CID 156885244

IUPAC(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCB(C#N)C2
InChIInChI=1S/C10H9BF3N3O3S2/c1-21-9-16-7-4-11(5-15)3-2-6(7)8(17-9)20-22(18,19)10(12,13)14/h2-4H2,1H3
InChIKeyUDPHTXLMTOZRPZ-UHFFFAOYSA-N
MW351.14 g/mol
LogP1.62
Rot. Bonds3

About (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate

(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 156885244) has the molecular formula C10H9BF3N3O3S2 and a molecular weight of 351.14 g/mol. Its IUPAC name is (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID156885244
Molecular FormulaC10H9BF3N3O3S2
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCB(C#N)C2
InChIInChI=1S/C10H9BF3N3O3S2/c1-21-9-16-7-4-11(5-15)3-2-6(7)8(17-9)20-22(18,19)10(12,13)14/h2-4H2,1H3
InChIKeyUDPHTXLMTOZRPZ-UHFFFAOYSA-N
XLogP1.62
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate (CID 156885244) is (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCB(C#N)C2.
What is the InChIKey of (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is UDPHTXLMTOZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BF3N3O3S2/c1-21-9-16-7-4-11(5-15)3-2-6(7)8(17-9)20-22(18,19)10(12,13)14/h2-4H2,1H3.
What are the key properties of (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 351.14 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 156885244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).