ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H20N4O2 — CID 135515075

IUPACethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(C)cc1
InChIInChI=1S/C17H20N4O2/c1-5-23-16(22)14-11(3)18-17-19-12(4)20-21(17)15(14)13-8-6-10(2)7-9-13/h6-9,15H,5H2,1-4H3,(H,18,19,20)
InChIKeyZEZLUERJUSWULX-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135515075) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135515075
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(C)cc1
InChIInChI=1S/C17H20N4O2/c1-5-23-16(22)14-11(3)18-17-19-12(4)20-21(17)15(14)13-8-6-10(2)7-9-13/h6-9,15H,5H2,1-4H3,(H,18,19,20)
InChIKeyZEZLUERJUSWULX-UHFFFAOYSA-N
XLogP2.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 7-(4-fluorophenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666096
2-Methoxyethyl 2,5-dimethyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666604
2-Methoxyethyl 7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666742
2-Methoxyethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667365
Ethyl 5-hydroxy-2-methyl-7-phenyl-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666720
Ethyl 7-[4-(methoxycarbonyl)phenyl]-5-methyl-2-(methylsulfanyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3235977
Ethyl 7-(2-fluorophenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 3237726
Isopropyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4086083
Ethyl 7-(4-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4458439
Ethyl 5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5080482
Methyl 5-ethyl-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4919548
2-Methoxyethyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666493

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135515075) is ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1ccc(C)cc1.
What is the InChIKey of ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZEZLUERJUSWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-5-23-16(22)14-11(3)18-17-19-12(4)20-21(17)15(14)13-8-6-10(2)7-9-13/h6-9,15H,5H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135515075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).