[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H22N6O4 — CID 2088988

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NC(=O)NC3CCCCC3)nc2n1
InChIInChI=1S/C17H22N6O4/c1-10-8-11(2)23-16(18-10)21-14(22-23)15(25)27-9-13(24)20-17(26)19-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H2,19,20,24,26)
InChIKeyNKWWIGHLVHSBJE-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.06
Rot. Bonds4

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2088988) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2088988
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NC(=O)NC3CCCCC3)nc2n1
InChIInChI=1S/C17H22N6O4/c1-10-8-11(2)23-16(18-10)21-14(22-23)15(25)27-9-13(24)20-17(26)19-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H2,19,20,24,26)
InChIKeyNKWWIGHLVHSBJE-UHFFFAOYSA-N
XLogP1.06
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

[2-(Azetidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2541003
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659053
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9508252
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16538511
[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2482804
[2-[Bis(2-methylpropyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2472660
[2-(Cyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659047
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7042379
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9268064
[2-(4-Ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408057
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16538507
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24980839

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2088988) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NC(=O)NC3CCCCC3)nc2n1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NKWWIGHLVHSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-10-8-11(2)23-16(18-10)21-14(22-23)15(25)27-9-13(24)20-17(26)19-12-6-4-3-5-7-12/h8,12H,3-7,9H2,1-2H3,(H2,19,20,24,26).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2088988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).