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

C16H18N8O4 — CID 139997974

IUPAC5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NCC(N)=O)n3cnnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C16H18N8O4/c1-27-9-3-8(4-10(5-9)28-2)21-14-12(13(18)26)15-23-20-7-24(15)16(22-14)19-6-11(17)25/h3-5,7,21H,6H2,1-2H3,(H2,17,25)(H2,18,26)(H,19,22)
InChIKeySHIVJXVEMRYKMU-UHFFFAOYSA-N
MW386.37 g/mol
LogP-0.12
Rot. Bonds8

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

5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (PubChem CID 139997974) has the molecular formula C16H18N8O4 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
PubChem CID139997974
Molecular FormulaC16H18N8O4
Molecular Weight386.37 g/mol
Exact Mass386.15
IUPAC Name5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(NCC(N)=O)n3cnnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C16H18N8O4/c1-27-9-3-8(4-10(5-9)28-2)21-14-12(13(18)26)15-23-20-7-24(15)16(22-14)19-6-11(17)25/h3-5,7,21H,6H2,1-2H3,(H2,17,25)(H2,18,26)(H,19,22)
InChIKeySHIVJXVEMRYKMU-UHFFFAOYSA-N
XLogP-0.12
TPSA171.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide (CID 139997974) is 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(NCC(N)=O)n3cnnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
The InChIKey is SHIVJXVEMRYKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O4/c1-27-9-3-8(4-10(5-9)28-2)21-14-12(13(18)26)15-23-20-7-24(15)16(22-14)19-6-11(17)25/h3-5,7,21H,6H2,1-2H3,(H2,17,25)(H2,18,26)(H,19,22).
What are the key properties of 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide?
5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide has a molecular weight of 386.37 g/mol, XLogP of -0.12, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-oxoethyl)amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 139997974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).