[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H21N5O3 — CID 9268064

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)N(C)C3CCCCC3)nn12
InChIInChI=1S/C16H21N5O3/c1-11-8-9-17-16-18-14(19-21(11)16)15(23)24-10-13(22)20(2)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3
InChIKeyKHXMEWMXYOBSCZ-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.38
Rot. Bonds4

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9268064) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9268064
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)N(C)C3CCCCC3)nn12
InChIInChI=1S/C16H21N5O3/c1-11-8-9-17-16-18-14(19-21(11)16)15(23)24-10-13(22)20(2)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3
InChIKeyKHXMEWMXYOBSCZ-UHFFFAOYSA-N
XLogP1.38
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2392420
[2-(Azetidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2541003
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16305639
[2-[Bis(2-methylpropyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2410771
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2480842
[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] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16304458
[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-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4847413
[2-[(1,1-Dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16345762

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9268064) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)N(C)C3CCCCC3)nn12.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is KHXMEWMXYOBSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-8-9-17-16-18-14(19-21(11)16)15(23)24-10-13(22)20(2)12-6-4-3-5-7-12/h8-9,12H,3-7,10H2,1-2H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9268064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).