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

C12H20Cl2N4O2 — CID 67870710

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2.2ClH/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);2*1H
InChIKeyNUWZXWQYCYJNQV-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.31
Rot. Bonds5

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

4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride (PubChem CID 67870710) has the molecular formula C12H20Cl2N4O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride
PubChem CID67870710
Molecular FormulaC12H20Cl2N4O2
Molecular Weight323.22 g/mol
Exact Mass322.10
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)CCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2.2ClH/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);2*1H
InChIKeyNUWZXWQYCYJNQV-UHFFFAOYSA-N
XLogP1.31
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride (CID 67870710) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride is Cl.Cl.O=C(O)CCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride?
The InChIKey is NUWZXWQYCYJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.2ClH/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);2*1H.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride?
4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid;dihydrochloride has a molecular weight of 323.22 g/mol, XLogP of 1.31, 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;dihydrochloride is sourced from PubChem (CID 67870710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).