5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

C16H20N8O3 — CID 139997962

IUPAC5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NC(C)N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C16H20N8O3/c1-8(17)20-16-22-14(12(13(18)25)15-23-19-7-24(15)16)21-9-4-10(26-2)6-11(5-9)27-3/h4-8,21H,17H2,1-3H3,(H2,18,25)(H,20,22)
InChIKeyJLGSHDDMFVYDGN-UHFFFAOYSA-N
MW372.39 g/mol
LogP0.70
Rot. Bonds7

About 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide

5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (PubChem CID 139997962) has the molecular formula C16H20N8O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
PubChem CID139997962
Molecular FormulaC16H20N8O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NC(C)N)n3cnnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C16H20N8O3/c1-8(17)20-16-22-14(12(13(18)25)15-23-19-7-24(15)16)21-9-4-10(26-2)6-11(5-9)27-3/h4-8,21H,17H2,1-3H3,(H2,18,25)(H,20,22)
InChIKeyJLGSHDDMFVYDGN-UHFFFAOYSA-N
XLogP0.70
TPSA154.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (CID 139997962) is 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(NC(C)N)n3cnnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The InChIKey is JLGSHDDMFVYDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O3/c1-8(17)20-16-22-14(12(13(18)25)15-23-19-7-24(15)16)21-9-4-10(26-2)6-11(5-9)27-3/h4-8,21H,17H2,1-3H3,(H2,18,25)(H,20,22).
What are the key properties of 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide has a molecular weight of 372.39 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethylamino)-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 139997962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).