[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H19N5O4 — CID 7459571

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C18H19N5O4/c1-11-8-12(2)23-18(20-11)21-16(22-23)17(25)27-10-15(24)19-9-13-4-6-14(26-3)7-5-13/h4-8H,9-10H2,1-3H3,(H,19,24)
InChIKeyNMNUULYVTSTHTM-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.22
Rot. Bonds6

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7459571) has the molecular formula C18H19N5O4 and a molecular weight of 369.38 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7459571
Molecular FormulaC18H19N5O4
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(CNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C18H19N5O4/c1-11-8-12(2)23-18(20-11)21-16(22-23)17(25)27-10-15(24)19-9-13-4-6-14(26-3)7-5-13/h4-8H,9-10H2,1-3H3,(H,19,24)
InChIKeyNMNUULYVTSTHTM-UHFFFAOYSA-N
XLogP1.22
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7459571) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(CNC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is NMNUULYVTSTHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4/c1-11-8-12(2)23-18(20-11)21-16(22-23)17(25)27-10-15(24)19-9-13-4-6-14(26-3)7-5-13/h4-8H,9-10H2,1-3H3,(H,19,24).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7459571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).