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

C18H14N6O5 — CID 55379142

IUPAC[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)nn12
InChIInChI=1S/C18H14N6O5/c1-9-5-6-19-18-21-14(22-24(9)18)17(28)29-8-13(25)20-10-3-4-11-12(7-10)16(27)23(2)15(11)26/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyFWOAZTOQQVXTEC-UHFFFAOYSA-N
MW394.35 g/mol
LogP0.45
Rot. Bonds4

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

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 55379142) has the molecular formula C18H14N6O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID55379142
Molecular FormulaC18H14N6O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)nn12
InChIInChI=1S/C18H14N6O5/c1-9-5-6-19-18-21-14(22-24(9)18)17(28)29-8-13(25)20-10-3-4-11-12(7-10)16(27)23(2)15(11)26/h3-7H,8H2,1-2H3,(H,20,25)
InChIKeyFWOAZTOQQVXTEC-UHFFFAOYSA-N
XLogP0.45
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [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) is [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)nn12.
What is the InChIKey of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is FWOAZTOQQVXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O5/c1-9-5-6-19-18-21-14(22-24(9)18)17(28)29-8-13(25)20-10-3-4-11-12(7-10)16(27)23(2)15(11)26/h3-7H,8H2,1-2H3,(H,20,25).
What are the key properties of [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 55379142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).