4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C9H7F3N3O5S- — CID 154404711

IUPAC4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESO=C([O-])N1CCc2c(ncnc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H8F3N3O5S/c10-9(11,12)21(18,19)20-7-5-1-2-15(8(16)17)3-6(5)13-4-14-7/h4H,1-3H2,(H,16,17)/p-1
InChIKeyCSYIWNOPNLDEDF-UHFFFAOYSA-M
MW326.23 g/mol
LogP-0.59
Rot. Bonds2

About 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 154404711) has the molecular formula C9H7F3N3O5S- and a molecular weight of 326.23 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID154404711
Molecular FormulaC9H7F3N3O5S-
Molecular Weight326.23 g/mol
Exact Mass326.01
IUPAC Name4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESO=C([O-])N1CCc2c(ncnc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H8F3N3O5S/c10-9(11,12)21(18,19)20-7-5-1-2-15(8(16)17)3-6(5)13-4-14-7/h4H,1-3H2,(H,16,17)/p-1
InChIKeyCSYIWNOPNLDEDF-UHFFFAOYSA-M
XLogP-0.59
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 154404711) is 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is O=C([O-])N1CCc2c(ncnc2OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CSYIWNOPNLDEDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3N3O5S/c10-9(11,12)21(18,19)20-7-5-1-2-15(8(16)17)3-6(5)13-4-14-7/h4H,1-3H2,(H,16,17)/p-1.
What are the key properties of 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 326.23 g/mol, XLogP of -0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 154404711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).