lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate

C15H20LiN7O2 — CID 164942288

IUPAClithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate
SMILESO=C([O-])CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1.[Li+]
InChIInChI=1S/C15H21N7O2.Li/c23-14(24)3-1-6-22-12-13(18-19-22)11-20-7-9-21(10-8-20)15-16-4-2-5-17-15;/h2,4-5,12H,1,3,6-11H2,(H,23,24);/q;+1/p-1
InChIKeyOLNCTCOWLACDIG-UHFFFAOYSA-M
MW337.31 g/mol
LogP-4.08
Rot. Bonds7

About lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate

lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate (PubChem CID 164942288) has the molecular formula C15H20LiN7O2 and a molecular weight of 337.31 g/mol. Its IUPAC name is lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate.

Molecular Properties

Compound Namelithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate
PubChem CID164942288
Molecular FormulaC15H20LiN7O2
Molecular Weight337.31 g/mol
Exact Mass337.18
IUPAC Namelithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate
SMILESO=C([O-])CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1.[Li+]
InChIInChI=1S/C15H21N7O2.Li/c23-14(24)3-1-6-22-12-13(18-19-22)11-20-7-9-21(10-8-20)15-16-4-2-5-17-15;/h2,4-5,12H,1,3,6-11H2,(H,23,24);/q;+1/p-1
InChIKeyOLNCTCOWLACDIG-UHFFFAOYSA-M
XLogP-4.08
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 5-4.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2,2-Difluoro-4-[4-(5-fluoropyrimidin-2-yl)triazol-1-yl]butanoic acid
CID 167883483
4-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoic acid
CID 155778399
5-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]pentan-2-one
CID 167652665
3-{1-[1-(2-pyrimidinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}propanoic acid
CID 29208441
1-(Imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-4-carboxylic acid
CID 43441574
4-[Imidazo[1,2-a]pyrimidin-2-ylmethyl(methyl)amino]butanoic acid
CID 55005733
Methyl 1-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-4-carboxylate
CID 60726552
4-[Imidazo[1,2-a]pyrimidin-2-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834273
Methyl 4-[imidazo[1,2-a]pyrimidin-2-ylmethyl(methyl)amino]butanoate
CID 62012704
2-(5-Methyltriazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 84429798
2-[1-(Pyrimidin-2-ylmethyl)triazol-4-yl]acetic acid
CID 107461298
2-{4-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}pyrimidine
CID 168057424

Frequently Asked Questions

What is the IUPAC name of lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate?
The IUPAC name of lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate (CID 164942288) is lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate.
What is the SMILES notation for lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate?
The canonical SMILES for lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate is O=C([O-])CCCn1cc(CN2CCN(c3ncccn3)CC2)nn1.[Li+].
What is the InChIKey of lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate?
The InChIKey is OLNCTCOWLACDIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N7O2.Li/c23-14(24)3-1-6-22-12-13(18-19-22)11-20-7-9-21(10-8-20)15-16-4-2-5-17-15;/h2,4-5,12H,1,3,6-11H2,(H,23,24);/q;+1/p-1.
What are the key properties of lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate?
lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate has a molecular weight of 337.31 g/mol, XLogP of -4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]triazol-1-yl]butanoate is sourced from PubChem (CID 164942288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).