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

C9H8F3N3O5S — CID 172814914

IUPAC2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2cnc(OS(=O)(=O)C(F)(F)F)nc2C1
InChIInChI=1S/C9H8F3N3O5S/c10-9(11,12)21(18,19)20-7-13-3-5-1-2-15(8(16)17)4-6(5)14-7/h3H,1-2,4H2,(H,16,17)
InChIKeySRIWVZWTACKBPU-UHFFFAOYSA-N
MW327.24 g/mol
LogP0.74
Rot. Bonds2

About 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid

2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 172814914) has the molecular formula C9H8F3N3O5S and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID172814914
Molecular FormulaC9H8F3N3O5S
Molecular Weight327.24 g/mol
Exact Mass327.01
IUPAC Name2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)N1CCc2cnc(OS(=O)(=O)C(F)(F)F)nc2C1
InChIInChI=1S/C9H8F3N3O5S/c10-9(11,12)21(18,19)20-7-13-3-5-1-2-15(8(16)17)4-6(5)14-7/h3H,1-2,4H2,(H,16,17)
InChIKeySRIWVZWTACKBPU-UHFFFAOYSA-N
XLogP0.74
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 172814914) is 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is O=C(O)N1CCc2cnc(OS(=O)(=O)C(F)(F)F)nc2C1.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is SRIWVZWTACKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O5S/c10-9(11,12)21(18,19)20-7-13-3-5-1-2-15(8(16)17)4-6(5)14-7/h3H,1-2,4H2,(H,16,17).
What are the key properties of 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 327.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 172814914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).