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

C20H22F3N3O5S — CID 86610326

IUPACtert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Cc3ccccc3)nc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C20H22F3N3O5S/c1-19(2,3)30-18(27)26-10-9-15-14(12-26)17(31-32(28,29)20(21,22)23)25-16(24-15)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyQHZTYYOWPZQJKV-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.59
Rot. Bonds4

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

tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 86610326) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID86610326
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Nametert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(Cc3ccccc3)nc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C20H22F3N3O5S/c1-19(2,3)30-18(27)26-10-9-15-14(12-26)17(31-32(28,29)20(21,22)23)25-16(24-15)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyQHZTYYOWPZQJKV-UHFFFAOYSA-N
XLogP3.59
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.59
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 tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 86610326) is tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(Cc3ccccc3)nc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is QHZTYYOWPZQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-19(2,3)30-18(27)26-10-9-15-14(12-26)17(31-32(28,29)20(21,22)23)25-16(24-15)11-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 473.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).