7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C16H12N6O3 — CID 31508079

IUPAC7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccnc2nc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)nn12
InChIInChI=1S/C16H12N6O3/c1-8-5-6-17-16-19-12(20-22(8)16)13(23)18-9-3-4-10-11(7-9)15(25)21(2)14(10)24/h3-7H,1-2H3,(H,18,23)
InChIKeyAPXUEOVJWDFAGJ-UHFFFAOYSA-N
MW336.31 g/mol
LogP0.91
Rot. Bonds2

About 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 31508079) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID31508079
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1ccnc2nc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)nn12
InChIInChI=1S/C16H12N6O3/c1-8-5-6-17-16-19-12(20-22(8)16)13(23)18-9-3-4-10-11(7-9)15(25)21(2)14(10)24/h3-7H,1-2H3,(H,18,23)
InChIKeyAPXUEOVJWDFAGJ-UHFFFAOYSA-N
XLogP0.91
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 31508079) is 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)nn12.
What is the InChIKey of 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is APXUEOVJWDFAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3/c1-8-5-6-17-16-19-12(20-22(8)16)13(23)18-9-3-4-10-11(7-9)15(25)21(2)14(10)24/h3-7H,1-2H3,(H,18,23).
What are the key properties of 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 336.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 31508079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).