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

C14H19N5O4 — CID 55317836

IUPAC[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOCC(C)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H19N5O4/c1-8-5-10(3)19-14(16-8)17-12(18-19)13(21)23-7-11(20)15-9(2)6-22-4/h5,9H,6-7H2,1-4H3,(H,15,20)
InChIKeyATXQWYFWFUYYNO-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.05
Rot. Bonds6

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

[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 55317836) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID55317836
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOCC(C)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H19N5O4/c1-8-5-10(3)19-14(16-8)17-12(18-19)13(21)23-7-11(20)15-9(2)6-22-4/h5,9H,6-7H2,1-4H3,(H,15,20)
InChIKeyATXQWYFWFUYYNO-UHFFFAOYSA-N
XLogP0.05
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 55317836) is [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COCC(C)NC(=O)COC(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ATXQWYFWFUYYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-8-5-10(3)19-14(16-8)17-12(18-19)13(21)23-7-11(20)15-9(2)6-22-4/h5,9H,6-7H2,1-4H3,(H,15,20).
What are the key properties of [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 55317836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).