[2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C12H13N5O3 — CID 2392420

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C12H13N5O3/c1-3-5-13-9(18)7-20-11(19)10-15-12-14-6-4-8(2)17(12)16-10/h3-4,6H,1,5,7H2,2H3,(H,13,18)
InChIKeyNKMMFBUCPFXCHP-UHFFFAOYSA-N
MW275.27 g/mol
LogP-0.11
Rot. Bonds5

About [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2392420) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2392420
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC=CCNC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C12H13N5O3/c1-3-5-13-9(18)7-20-11(19)10-15-12-14-6-4-8(2)17(12)16-10/h3-4,6H,1,5,7H2,2H3,(H,13,18)
InChIKeyNKMMFBUCPFXCHP-UHFFFAOYSA-N
XLogP-0.11
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-[(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-[(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-Oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2482804
7-Methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3697061
[2-(Cyclohexylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659047
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9268064
2-[(5-Methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]acetic acid
CID 12366049
N-(cyclopropylmethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 34831861
ethyl N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)glycinate
CID 4299604

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2392420) is [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is C=CCNC(=O)COC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NKMMFBUCPFXCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-3-5-13-9(18)7-20-11(19)10-15-12-14-6-4-8(2)17(12)16-10/h3-4,6H,1,5,7H2,2H3,(H,13,18).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 275.27 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2392420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).