2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine

C12H14N6 — CID 162642408

IUPAC2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine
SMILES[2H]C1([2H])N(c2ncccn2)C([2H])([2H])C([2H])([2H])N(c2ncccn2)C1([2H])[2H]
InChIInChI=1S/C12H14N6/c1-3-13-11(14-4-1)17-7-9-18(10-8-17)12-15-5-2-6-16-12/h1-6H,7-10H2/i7D2,8D2,9D2,10D2
InChIKeyCGDIIYVMINKXRL-UFBJYANTSA-N
MW250.33 g/mol
LogP0.59
Rot. Bonds2

About 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine

2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine (PubChem CID 162642408) has the molecular formula C12H14N6 and a molecular weight of 250.33 g/mol. Its IUPAC name is 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine.

Molecular Properties

Compound Name2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine
PubChem CID162642408
Molecular FormulaC12H14N6
Molecular Weight250.33 g/mol
Exact Mass250.18
IUPAC Name2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine
SMILES[2H]C1([2H])N(c2ncccn2)C([2H])([2H])C([2H])([2H])N(c2ncccn2)C1([2H])[2H]
InChIInChI=1S/C12H14N6/c1-3-13-11(14-4-1)17-7-9-18(10-8-17)12-15-5-2-6-16-12/h1-6H,7-10H2/i7D2,8D2,9D2,10D2
InChIKeyCGDIIYVMINKXRL-UFBJYANTSA-N
XLogP0.59
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine?
The IUPAC name of 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine (CID 162642408) is 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine.
What is the SMILES notation for 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine?
The canonical SMILES for 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine is [2H]C1([2H])N(c2ncccn2)C([2H])([2H])C([2H])([2H])N(c2ncccn2)C1([2H])[2H].
What is the InChIKey of 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine?
The InChIKey is CGDIIYVMINKXRL-UFBJYANTSA-N. The full InChI is InChI=1S/C12H14N6/c1-3-13-11(14-4-1)17-7-9-18(10-8-17)12-15-5-2-6-16-12/h1-6H,7-10H2/i7D2,8D2,9D2,10D2.
What are the key properties of 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine?
2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine has a molecular weight of 250.33 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6,6-octadeuterio-1,4-di(pyrimidin-2-yl)piperazine is sourced from PubChem (CID 162642408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).