ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H17N5O2 — CID 666047

IUPACethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccn1
InChIInChI=1S/C19H17N5O2/c1-2-26-18(25)15-16(13-8-4-3-5-9-13)23-19-21-12-22-24(19)17(15)14-10-6-7-11-20-14/h3-12,17H,2H2,1H3,(H,21,22,23)
InChIKeyAETZFSMSDBSZLT-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.66
Rot. Bonds4

About ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 666047) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID666047
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Nameethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccn1
InChIInChI=1S/C19H17N5O2/c1-2-26-18(25)15-16(13-8-4-3-5-9-13)23-19-21-12-22-24(19)17(15)14-10-6-7-11-20-14/h3-12,17H,2H2,1H3,(H,21,22,23)
InChIKeyAETZFSMSDBSZLT-UHFFFAOYSA-N
XLogP2.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Ethyl 2-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 665882
Methyl 5-methyl-7-(pyridin-3-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790999
Benzyl 5-methyl-7-(3-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791002
Methyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791020
5-Methyl-7-pyridin-3-yl-4,7-dihydro-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid benzyl ester
CID 2791023
ethyl 7-(1H-indol-3-yl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792457
Methyl 5-methyl-7-(2-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792583
Cyclohexyl 5-methyl-7-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3235831
Cyclohexyl 5-methyl-7-(3-pyridyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3237747
Methylethyl 5-methyl-7-(2-pyridyl)-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimid ine-6-carboxylate
CID 3443663
Ethyl 2-methyl-5-propyl-7-(pyridin-3-yl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2983524
Ethyl 2-methyl-4-pyridin-4-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 666928

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 666047) is ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2C1c1ccccn1.
What is the InChIKey of ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is AETZFSMSDBSZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-26-18(25)15-16(13-8-4-3-5-9-13)23-19-21-12-22-24(19)17(15)14-10-6-7-11-20-14/h3-12,17H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 666047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).