[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C15H20N6O4 — CID 8661828

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NC(=O)NCCC(C)C)nn12
InChIInChI=1S/C15H20N6O4/c1-9(2)4-6-17-15(24)18-11(22)8-25-13(23)12-19-14-16-7-5-10(3)21(14)20-12/h5,7,9H,4,6,8H2,1-3H3,(H2,17,18,22,24)
InChIKeyDTEOCOWLJNAFBK-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.46
Rot. Bonds6

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 8661828) has the molecular formula C15H20N6O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID8661828
Molecular FormulaC15H20N6O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NC(=O)NCCC(C)C)nn12
InChIInChI=1S/C15H20N6O4/c1-9(2)4-6-17-15(24)18-11(22)8-25-13(23)12-19-14-16-7-5-10(3)21(14)20-12/h5,7,9H,4,6,8H2,1-3H3,(H2,17,18,22,24)
InChIKeyDTEOCOWLJNAFBK-UHFFFAOYSA-N
XLogP0.46
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661928
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7918811
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661896
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2508579
N-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47143299
cyanomethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29169569
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661797
7-methyl-N-[2-(methylamino)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
CID 119504074
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55379142
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7953816
7-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 60618632

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 8661828) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)NC(=O)NCCC(C)C)nn12.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is DTEOCOWLJNAFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4/c1-9(2)4-6-17-15(24)18-11(22)8-25-13(23)12-19-14-16-7-5-10(3)21(14)20-12/h5,7,9H,4,6,8H2,1-3H3,(H2,17,18,22,24).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 8661828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).