oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine

C16H19N5O4 — CID 651542

IUPACoxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
SMILESO=C(O)C(=O)O.c1ccc(CN2CCN(c3ncccn3)CC2)nc1
InChIInChI=1S/C14H17N5.C2H2O4/c1-2-5-15-13(4-1)12-18-8-10-19(11-9-18)14-16-6-3-7-17-14;3-1(4)2(5)6/h1-7H,8-12H2;(H,3,4)(H,5,6)
InChIKeyVBGLLMVSUSJXFX-UHFFFAOYSA-N
MW345.36 g/mol
LogP0.35
Rot. Bonds3

About oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine

oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine (PubChem CID 651542) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Nameoxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
PubChem CID651542
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Nameoxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
SMILESO=C(O)C(=O)O.c1ccc(CN2CCN(c3ncccn3)CC2)nc1
InChIInChI=1S/C14H17N5.C2H2O4/c1-2-5-15-13(4-1)12-18-8-10-19(11-9-18)14-16-6-3-7-17-14;3-1(4)2(5)6/h1-7H,8-12H2;(H,3,4)(H,5,6)
InChIKeyVBGLLMVSUSJXFX-UHFFFAOYSA-N
XLogP0.35
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine?
The IUPAC name of oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine (CID 651542) is oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine is O=C(O)C(=O)O.c1ccc(CN2CCN(c3ncccn3)CC2)nc1.
What is the InChIKey of oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine?
The InChIKey is VBGLLMVSUSJXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5.C2H2O4/c1-2-5-15-13(4-1)12-18-8-10-19(11-9-18)14-16-6-3-7-17-14;3-1(4)2(5)6/h1-7H,8-12H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine?
oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine has a molecular weight of 345.36 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 651542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).