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

C13H16F3N3O5S — CID 134279673

IUPAC2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)C2
InChIInChI=1S/C13H16F3N3O5S/c1-12(2,3)10-17-8-6-19(11(20)21)5-4-7(8)9(18-10)24-25(22,23)13(14,15)16/h4-6H2,1-3H3,(H,20,21)
InChIKeyFMKMTJXUOORMPI-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.04
Rot. Bonds2

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

2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (PubChem CID 134279673) has the molecular formula C13H16F3N3O5S and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
PubChem CID134279673
Molecular FormulaC13H16F3N3O5S
Molecular Weight383.35 g/mol
Exact Mass383.08
IUPAC Name2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
SMILESCC(C)(C)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)C2
InChIInChI=1S/C13H16F3N3O5S/c1-12(2,3)10-17-8-6-19(11(20)21)5-4-7(8)9(18-10)24-25(22,23)13(14,15)16/h4-6H2,1-3H3,(H,20,21)
InChIKeyFMKMTJXUOORMPI-UHFFFAOYSA-N
XLogP2.04
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.04
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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Related Compounds

tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 132145577
2-tert-Butyl-4-trifluoromethanesulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 86762197
Tert-butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-D]pyrimidine-7(6H)-carboxylate
CID 90407350
4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 118674936
2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 132145466
2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 139451213
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
(7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 162482576
7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
CID 164811621
(7-methyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 170111192
tert-butyl 2-morpholin-4-yl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172352849
[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
CID 175082891

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid (CID 134279673) is 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is CC(C)(C)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)O)C2.
What is the InChIKey of 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
The InChIKey is FMKMTJXUOORMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5S/c1-12(2,3)10-17-8-6-19(11(20)21)5-4-7(8)9(18-10)24-25(22,23)13(14,15)16/h4-6H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid?
2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid has a molecular weight of 383.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 134279673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).