[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H19N5O5 — CID 2394104

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc(OC)c1
InChIInChI=1S/C18H19N5O5/c1-10-5-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-6-13(26-3)8-14(7-12)27-4/h5-8H,9H2,1-4H3,(H,20,24)
InChIKeyXJQSWFMVPICVKH-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.55
Rot. Bonds6

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2394104) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2394104
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc(OC)c1
InChIInChI=1S/C18H19N5O5/c1-10-5-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-6-13(26-3)8-14(7-12)27-4/h5-8H,9H2,1-4H3,(H,20,24)
InChIKeyXJQSWFMVPICVKH-UHFFFAOYSA-N
XLogP1.55
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

7-(difluoromethyl)-N-(3-methoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1093987
[2-(3-Methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2479652
[2-(2-Ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2472199
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3972709
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459571
N-(3,5-Dimethoxyphenyl)-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 9550345
[1-(2-Methoxyanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 24980626
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2092972
N-(3,5-dimethoxyphenyl)-2-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 137634150
N-(3,5-dimethoxyphenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 35417110
[2-[(2,2-Difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2445882
N-(3,5-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 137651474

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2394104) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1cc(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is XJQSWFMVPICVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-10-5-11(2)23-18(19-10)21-16(22-23)17(25)28-9-15(24)20-12-6-13(26-3)8-14(7-12)27-4/h5-8H,9H2,1-4H3,(H,20,24).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2394104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).