[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate

C13H18F3N3O3S2 — CID 175082891

IUPAC[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(CC(C)C)C2
InChIInChI=1S/C13H18F3N3O3S2/c1-8(2)6-19-5-4-9-10(7-19)17-12(23-3)18-11(9)22-24(20,21)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyGPLFILSUQDMZES-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.44
Rot. Bonds5

About [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate

[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 175082891) has the molecular formula C13H18F3N3O3S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
PubChem CID175082891
Molecular FormulaC13H18F3N3O3S2
Molecular Weight385.43 g/mol
Exact Mass385.07
IUPAC Name[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(CC(C)C)C2
InChIInChI=1S/C13H18F3N3O3S2/c1-8(2)6-19-5-4-9-10(7-19)17-12(23-3)18-11(9)22-24(20,21)13(14,15)16/h8H,4-7H2,1-3H3
InChIKeyGPLFILSUQDMZES-UHFFFAOYSA-N
XLogP2.44
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.44
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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Related Compounds

tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 132145577
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-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134279673
2-(2,2-dimethylpropylsulfanyl)-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 139451213
(2-Methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 141759702
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-Butyl 2'-(methylthio)-4'-(((trifluoromethyl)sulfonyl)oxy)-5',8'-dihydro-7'H-spiro[cyclopropane-1,6'-pyrido[3,4-d]pyrimidine]-7'-carboxylate
CID 156635026
Tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-7-carboxylate
CID 156636559
(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 156885244
(7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 162482576

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 175082891) is [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(CC(C)C)C2.
What is the InChIKey of [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate?
The InChIKey is GPLFILSUQDMZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S2/c1-8(2)6-19-5-4-9-10(7-19)17-12(23-3)18-11(9)22-24(20,21)13(14,15)16/h8H,4-7H2,1-3H3.
What are the key properties of [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate?
[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 385.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175082891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).