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

C13H14N6O4 — CID 2482804

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C13H14N6O4/c1-3-5-15-13(22)16-9(20)7-23-11(21)10-17-12-14-6-4-8(2)19(12)18-10/h3-4,6H,1,5,7H2,2H3,(H2,15,16,20,22)
InChIKeyJONIGIUHSVBZCH-UHFFFAOYSA-N
MW318.29 g/mol
LogP-0.40
Rot. Bonds5

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

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2482804) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2482804
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESC=CCNC(=O)NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C13H14N6O4/c1-3-5-15-13(22)16-9(20)7-23-11(21)10-17-12-14-6-4-8(2)19(12)18-10/h3-4,6H,1,5,7H2,2H3,(H2,15,16,20,22)
InChIKeyJONIGIUHSVBZCH-UHFFFAOYSA-N
XLogP-0.40
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[(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-[Cyclohexyl(methyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9268064
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2659110
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661805
Methyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 16787871
Methyl 7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200467
[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2088988
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2089645

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2482804) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is C=CCNC(=O)NC(=O)COC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JONIGIUHSVBZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-3-5-15-13(22)16-9(20)7-23-11(21)10-17-12-14-6-4-8(2)19(12)18-10/h3-4,6H,1,5,7H2,2H3,(H2,15,16,20,22).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 318.29 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2482804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).