2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C14H16N4O4 — CID 3161237

IUPAC2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccco1
InChIInChI=1S/C14H16N4O4/c1-9-11(13(19)22-7-6-20-2)12(10-4-3-5-21-10)18-14(17-9)15-8-16-18/h3-5,8,12H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyXVDBRNNDDKMWPB-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.35
Rot. Bonds5

About 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 3161237) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID3161237
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccco1
InChIInChI=1S/C14H16N4O4/c1-9-11(13(19)22-7-6-20-2)12(10-4-3-5-21-10)18-14(17-9)15-8-16-18/h3-5,8,12H,6-7H2,1-2H3,(H,15,16,17)
InChIKeyXVDBRNNDDKMWPB-UHFFFAOYSA-N
XLogP1.35
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-(furan-2-yl)-5-(methoxymethyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2985448
Cyclohexyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135515080
Propan-2-yl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805568
Ethyl 7-(furan-2-yl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2983402
Methyl 7-(2-furyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2978175
7-(Furan-2-YL)-5-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 3294570
Methyl 5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4097523
Methyl 5-methyl-7-(5-methylfuran-2-yl)-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5143052
Benzyl 7-(furan-2-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135515081
Ethyl 7-(2-furyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792459
Methyl 7-(2-furyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2978067
7-(Furan-2-yl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3250887

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 3161237) is 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)Nc2ncnn2C1c1ccco1.
What is the InChIKey of 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XVDBRNNDDKMWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9-11(13(19)22-7-6-20-2)12(10-4-3-5-21-10)18-14(17-9)15-8-16-18/h3-5,8,12H,6-7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 304.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3161237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).