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

C15H18F3N3O7S — CID 164811621

IUPAC7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H18F3N3O7S/c1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18/h5-7H2,1-4H3
InChIKeyQWMKUUNZWFEZDL-UHFFFAOYSA-N
MW441.38 g/mol
LogP1.78
Rot. Bonds3

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

7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (PubChem CID 164811621) has the molecular formula C15H18F3N3O7S and a molecular weight of 441.38 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
PubChem CID164811621
Molecular FormulaC15H18F3N3O7S
Molecular Weight441.38 g/mol
Exact Mass441.08
IUPAC Name7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
SMILESCOC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H18F3N3O7S/c1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18/h5-7H2,1-4H3
InChIKeyQWMKUUNZWFEZDL-UHFFFAOYSA-N
XLogP1.78
TPSA124.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134279673
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
7-O-tert-butyl 2-O-methyl 4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,7-dicarboxylate;7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate
CID 164958711
tert-butyl 2-morpholin-4-yl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172352849
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate
CID 177947433
4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 154404711

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate (CID 164811621) is 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is COC(=O)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
The InChIKey is QWMKUUNZWFEZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O7S/c1-14(2,3)27-13(23)21-6-5-8-9(7-21)19-10(12(22)26-4)20-11(8)28-29(24,25)15(16,17)18/h5-7H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate has a molecular weight of 441.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,7-dicarboxylate is sourced from PubChem (CID 164811621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).