2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C16H18N4O3 — CID 667365

IUPAC2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-11-13(15(21)23-9-8-22-2)14(12-6-4-3-5-7-12)20-16(19-11)17-10-18-20/h3-7,10,14H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyPRSBVAPFESUZQY-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.76
Rot. Bonds5

About 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 667365) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID667365
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-11-13(15(21)23-9-8-22-2)14(12-6-4-3-5-7-12)20-16(19-11)17-10-18-20/h3-7,10,14H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyPRSBVAPFESUZQY-UHFFFAOYSA-N
XLogP1.76
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242331
Butyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135476886
Ethyl 7-(3,5-difluorophenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 667004
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
Ethyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791024
Isopropyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792555
Ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2984741
Allyl 7-(5-bromo-2-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3240825
Methyl 4-(6-acetyl-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
CID 3301487
4-[6-(Ethoxycarbonyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 3718857

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 667365) is 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1.
What is the InChIKey of 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PRSBVAPFESUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-13(15(21)23-9-8-22-2)14(12-6-4-3-5-7-12)20-16(19-11)17-10-18-20/h3-7,10,14H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 667365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).