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

C13H16F3N3O5S — CID 90407350

IUPACtert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O5S/c1-12(2,3)23-11(20)19-5-4-8-9(6-19)17-7-18-10(8)24-25(21,22)13(14,15)16/h7H,4-6H2,1-3H3
InChIKeyGHTDNMONJSLAHI-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.00
Rot. Bonds2

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

tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 90407350) has the molecular formula C13H16F3N3O5S and a molecular weight of 383.35 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID90407350
Molecular FormulaC13H16F3N3O5S
Molecular Weight383.35 g/mol
Exact Mass383.08
IUPAC Nametert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H16F3N3O5S/c1-12(2,3)23-11(20)19-5-4-8-9(6-19)17-7-18-10(8)24-25(21,22)13(14,15)16/h7H,4-6H2,1-3H3
InChIKeyGHTDNMONJSLAHI-UHFFFAOYSA-N
XLogP2.00
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.00
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 tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 90407350) is tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is GHTDNMONJSLAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O5S/c1-12(2,3)23-11(20)19-5-4-8-9(6-19)17-7-18-10(8)24-25(21,22)13(14,15)16/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 383.35 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 90407350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).