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

C16H19N5O2 — CID 2982436

IUPACethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccncc2)n2ncnc2N1
InChIInChI=1S/C16H19N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10,14H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyVXIXMPILWFDETO-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.31
Rot. Bonds5

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

ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2982436) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2982436
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nameethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccncc2)n2ncnc2N1
InChIInChI=1S/C16H19N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10,14H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyVXIXMPILWFDETO-UHFFFAOYSA-N
XLogP2.31
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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 5-methyl-7-(pyridin-3-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxylate
CID 2791000
Ethyl 5-phenyl-7-(pyridin-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 666047
Isopropyl 5-methyl-7-(4-pyridinyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792935

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2982436) is ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccncc2)n2ncnc2N1.
What is the InChIKey of ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VXIXMPILWFDETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10,14H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2982436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).