2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride

C13H19ClN8O2 — CID 68755178

IUPAC2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)n1nnc(-c2cnc(N3CCNCC3)nc2)n1.Cl
InChIInChI=1S/C13H18N8O2.ClH/c1-2-10(12(22)23)21-18-11(17-19-21)9-7-15-13(16-8-9)20-5-3-14-4-6-20;/h7-8,10,14H,2-6H2,1H3,(H,22,23);1H
InChIKeySIHBQYYHKLEVRX-UHFFFAOYSA-N
MW354.80 g/mol
LogP-0.00
Rot. Bonds5

About 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride

2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride (PubChem CID 68755178) has the molecular formula C13H19ClN8O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride
PubChem CID68755178
Molecular FormulaC13H19ClN8O2
Molecular Weight354.80 g/mol
Exact Mass354.13
IUPAC Name2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride
SMILESCCC(C(=O)O)n1nnc(-c2cnc(N3CCNCC3)nc2)n1.Cl
InChIInChI=1S/C13H18N8O2.ClH/c1-2-10(12(22)23)21-18-11(17-19-21)9-7-15-13(16-8-9)20-5-3-14-4-6-20;/h7-8,10,14H,2-6H2,1H3,(H,22,23);1H
InChIKeySIHBQYYHKLEVRX-UHFFFAOYSA-N
XLogP-0.00
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride?
The IUPAC name of 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride (CID 68755178) is 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride?
The canonical SMILES for 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride is CCC(C(=O)O)n1nnc(-c2cnc(N3CCNCC3)nc2)n1.Cl.
What is the InChIKey of 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride?
The InChIKey is SIHBQYYHKLEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N8O2.ClH/c1-2-10(12(22)23)21-18-11(17-19-21)9-7-15-13(16-8-9)20-5-3-14-4-6-20;/h7-8,10,14H,2-6H2,1H3,(H,22,23);1H.
What are the key properties of 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride?
2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride has a molecular weight of 354.80 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-piperazin-1-ylpyrimidin-5-yl)tetrazol-2-yl]butanoic acid;hydrochloride is sourced from PubChem (CID 68755178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).