(3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate

C12H18N4O2 — CID 139086922

IUPAC(3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate
SMILESC[C@H](CC(=O)[O-])[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2/c1-10(9-11(17)18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4,10H,5-9H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyJHPAJHDCRLZNPD-SNVBAGLBSA-N
MW250.30 g/mol
LogP-2.29
Rot. Bonds4

About (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate

(3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate (PubChem CID 139086922) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate.

Molecular Properties

Compound Name(3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate
PubChem CID139086922
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate
SMILESC[C@H](CC(=O)[O-])[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H18N4O2/c1-10(9-11(17)18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4,10H,5-9H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyJHPAJHDCRLZNPD-SNVBAGLBSA-N
XLogP-2.29
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-2.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate?
The IUPAC name of (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate (CID 139086922) is (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate.
What is the SMILES notation for (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate?
The canonical SMILES for (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate is C[C@H](CC(=O)[O-])[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate?
The InChIKey is JHPAJHDCRLZNPD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-10(9-11(17)18)15-5-7-16(8-6-15)12-13-3-2-4-14-12/h2-4,10H,5-9H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate?
(3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate has a molecular weight of 250.30 g/mol, XLogP of -2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butanoate is sourced from PubChem (CID 139086922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).