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

C22H23N7O5 — CID 139997980

IUPAC5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(Nc3cc(OC)cc(OC)c3)n3ncnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C22H23N7O5/c1-31-14-5-12(6-15(9-14)32-2)26-20-18(19(23)30)21-24-11-25-29(21)22(28-20)27-13-7-16(33-3)10-17(8-13)34-4/h5-11,26H,1-4H3,(H2,23,30)(H,27,28)
InChIKeyILBQMCGLKGQTIC-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.74
Rot. Bonds9

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

5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (PubChem CID 139997980) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
PubChem CID139997980
Molecular FormulaC22H23N7O5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cc(Nc2nc(Nc3cc(OC)cc(OC)c3)n3ncnc3c2C(N)=O)cc(OC)c1
InChIInChI=1S/C22H23N7O5/c1-31-14-5-12(6-15(9-14)32-2)26-20-18(19(23)30)21-24-11-25-29(21)22(28-20)27-13-7-16(33-3)10-17(8-13)34-4/h5-11,26H,1-4H3,(H2,23,30)(H,27,28)
InChIKeyILBQMCGLKGQTIC-UHFFFAOYSA-N
XLogP2.74
TPSA147.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The IUPAC name of 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (CID 139997980) is 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is COc1cc(Nc2nc(Nc3cc(OC)cc(OC)c3)n3ncnc3c2C(N)=O)cc(OC)c1.
What is the InChIKey of 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The InChIKey is ILBQMCGLKGQTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5/c1-31-14-5-12(6-15(9-14)32-2)26-20-18(19(23)30)21-24-11-25-29(21)22(28-20)27-13-7-16(33-3)10-17(8-13)34-4/h5-11,26H,1-4H3,(H2,23,30)(H,27,28).
What are the key properties of 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 139997980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).