tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

C18H27F3N4O5S — CID 86657080

IUPACtert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCCN(CC)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H27F3N4O5S/c1-6-24(7-2)15-22-13-11-25(16(26)29-17(3,4)5)10-8-9-12(13)14(23-15)30-31(27,28)18(19,20)21/h6-11H2,1-5H3
InChIKeyIGUBUEVFJIZLEW-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate

tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (PubChem CID 86657080) has the molecular formula C18H27F3N4O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
PubChem CID86657080
Molecular FormulaC18H27F3N4O5S
Molecular Weight468.50 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
SMILESCCN(CC)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H27F3N4O5S/c1-6-24(7-2)15-22-13-11-25(16(26)29-17(3,4)5)10-8-9-12(13)14(23-15)30-31(27,28)18(19,20)21/h6-11H2,1-5H3
InChIKeyIGUBUEVFJIZLEW-UHFFFAOYSA-N
XLogP3.23
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[benzyl(methyl)amino]-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 59312337
2-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)-4 trifluoromethanesulfonyloxy-5,6,8,9-tetrahydro-pyrimido[4,5-d]azepine-7-carboxylic acid tert-butyl ester
CID 86657082
2-Methylsulfanyl-4-trifluoromethanesulfonyloxy-5,6,8,9-tetrahydro-pyrimido[4,5-d]azepine-7-carboxylic acid tert-butyl ester
CID 86718473
2-tert-Butyl-4-trifluoromethanesulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 86762197
Tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate
CID 87632363
Tert-butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-D]pyrimidine-7(6H)-carboxylate
CID 90407350
Tert-butyl 8-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 91087362
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
Tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 146425135
2-Methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylic acid
CID 146425165
2-Methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
CID 150332733
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The IUPAC name of tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate (CID 86657080) is tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The canonical SMILES for tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is CCN(CC)c1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
The InChIKey is IGUBUEVFJIZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O5S/c1-6-24(7-2)15-22-13-11-25(16(26)29-17(3,4)5)10-8-9-12(13)14(23-15)30-31(27,28)18(19,20)21/h6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate?
tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate has a molecular weight of 468.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(diethylamino)-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate is sourced from PubChem (CID 86657080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).