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

C15H20F3N3O3S2 — CID 162482576

IUPAC(7-cyclohexyl-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(C1CCCCC1)C2
InChIInChI=1S/C15H20F3N3O3S2/c1-25-14-19-12-9-21(10-5-3-2-4-6-10)8-7-11(12)13(20-14)24-26(22,23)15(16,17)18/h10H,2-9H2,1H3
InChIKeyGGJMORSYJXRLIM-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.12
Rot. Bonds4

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

(7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 162482576) has the molecular formula C15H20F3N3O3S2 and a molecular weight of 411.47 g/mol. Its IUPAC name is (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID162482576
Molecular FormulaC15H20F3N3O3S2
Molecular Weight411.47 g/mol
Exact Mass411.09
IUPAC Name(7-cyclohexyl-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(C1CCCCC1)C2
InChIInChI=1S/C15H20F3N3O3S2/c1-25-14-19-12-9-21(10-5-3-2-4-6-10)8-7-11(12)13(20-14)24-26(22,23)15(16,17)18/h10H,2-9H2,1H3
InChIKeyGGJMORSYJXRLIM-UHFFFAOYSA-N
XLogP3.12
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.12
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'}

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

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Launch Full Analysis

Related Compounds

tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 132145577
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
(7-cyano-2-methylsulfanyl-6,8-dihydro-5H-borinino[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 156885244
(7-methyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 170111192
[7-(2-methylpropyl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate
CID 175082891
2-Methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,6-dihydropyrido[3,4-d]pyrimidine-8,1'-cyclopropane]-7-carboxylic acid
CID 175097506
2-Methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[5,8-dihydropyrido[3,4-d]pyrimidine-6,1'-cyclopropane]-7-carboxylic acid
CID 175102092
(2-Methylsulfanyl-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate
CID 175816237

Frequently Asked Questions

What is the IUPAC name of (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate (CID 162482576) is (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-cyclohexyl-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(C1CCCCC1)C2.
What is the InChIKey of (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is GGJMORSYJXRLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S2/c1-25-14-19-12-9-21(10-5-3-2-4-6-10)8-7-11(12)13(20-14)24-26(22,23)15(16,17)18/h10H,2-9H2,1H3.
What are the key properties of (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate?
(7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 411.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyclohexyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162482576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).