methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate

C13H19N3O2 — CID 121249779

IUPACmethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C)CC2)cn1
InChIInChI=1S/C13H19N3O2/c1-15-5-7-16(8-6-15)10-11-3-4-12(14-9-11)13(17)18-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyOHYKRCDJSNSVQM-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.62
Rot. Bonds3

About methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate

methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate (PubChem CID 121249779) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
PubChem CID121249779
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C)CC2)cn1
InChIInChI=1S/C13H19N3O2/c1-15-5-7-16(8-6-15)10-11-3-4-12(14-9-11)13(17)18-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyOHYKRCDJSNSVQM-UHFFFAOYSA-N
XLogP0.62
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6-methoxy-3-pyridinyl)methyl]-4-methylpiperazine
CID 126759844
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 11501462
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate
CID 160840794
methyl 5-[[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]methyl]pyridine-2-carboxylate
CID 166270839
methyl 7-[2-(6-methoxycarbonyl-3-pyridinyl)acetyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
CID 166259990
5-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carboxylic acid
CID 117213210
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 5-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylcarbamoyl]thiophene-2-carboxylate
CID 47057132
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate (CID 121249779) is methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate is COC(=O)c1ccc(CN2CCN(C)CC2)cn1.
What is the InChIKey of methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate?
The InChIKey is OHYKRCDJSNSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-5-7-16(8-6-15)10-11-3-4-12(14-9-11)13(17)18-2/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate?
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate is sourced from PubChem (CID 121249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).