4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride

C12H19ClN4O2 — CID 67870866

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2.ClH/c17-11(18)3-1-6-15-7-9-16(10-8-15)12-13-4-2-5-14-12;/h2,4-5H,1,3,6-10H2,(H,17,18);1H
InChIKeyXPMNMZWZQBMWHP-UHFFFAOYSA-N
MW286.76 g/mol
LogP0.89
Rot. Bonds5

About 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride

4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride (PubChem CID 67870866) has the molecular formula C12H19ClN4O2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride
PubChem CID67870866
Molecular FormulaC12H19ClN4O2
Molecular Weight286.76 g/mol
Exact Mass286.12
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2.ClH/c17-11(18)3-1-6-15-7-9-16(10-8-15)12-13-4-2-5-14-12;/h2,4-5H,1,3,6-10H2,(H,17,18);1H
InChIKeyXPMNMZWZQBMWHP-UHFFFAOYSA-N
XLogP0.89
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2767267
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CID 3074861
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CID 5152885
CID 5152885
CID 45789847
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CID 67239180
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CID 172434007
CID 172434007
CID 16228606
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CID 13885361
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CID 129371698
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CID 15729889
CID 15729889

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride (CID 67870866) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride is Cl.O=C(O)CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride?
The InChIKey is XPMNMZWZQBMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.ClH/c17-11(18)3-1-6-15-7-9-16(10-8-15)12-13-4-2-5-14-12;/h2,4-5H,1,3,6-10H2,(H,17,18);1H.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride?
4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;hydrochloride is sourced from PubChem (CID 67870866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).