5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine

C10H16N4 — CID 176521303

IUPAC5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine
SMILES[H]/N=c1/nc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])C([2H])([2H])[2H])c([2H])c([2H])[nH]1
InChIInChI=1S/C10H16N4/c1-8-4-2-3-7-14(8)9-5-6-12-10(11)13-9/h5-6,8H,2-4,7H2,1H3,(H2,11,12,13)/i1D3,2D2,3D2,4D2,5D,6D,7D2,8D
InChIKeyZWTYZUPPCZWSKO-BRXLWMBRSA-N
MW206.35 g/mol
LogP1.27
Rot. Bonds2

About 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine

5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine (PubChem CID 176521303) has the molecular formula C10H16N4 and a molecular weight of 206.35 g/mol. Its IUPAC name is 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine.

Molecular Properties

Compound Name5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine
PubChem CID176521303
Molecular FormulaC10H16N4
Molecular Weight206.35 g/mol
Exact Mass206.23
IUPAC Name5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine
SMILES[H]/N=c1/nc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])C([2H])([2H])[2H])c([2H])c([2H])[nH]1
InChIInChI=1S/C10H16N4/c1-8-4-2-3-7-14(8)9-5-6-12-10(11)13-9/h5-6,8H,2-4,7H2,1H3,(H2,11,12,13)/i1D3,2D2,3D2,4D2,5D,6D,7D2,8D
InChIKeyZWTYZUPPCZWSKO-BRXLWMBRSA-N
XLogP1.27
TPSA55.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine?
The IUPAC name of 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine (CID 176521303) is 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine.
What is the SMILES notation for 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine?
The canonical SMILES for 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine is [H]/N=c1/nc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])C([2H])([2H])[2H])c([2H])c([2H])[nH]1.
What is the InChIKey of 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine?
The InChIKey is ZWTYZUPPCZWSKO-BRXLWMBRSA-N. The full InChI is InChI=1S/C10H16N4/c1-8-4-2-3-7-14(8)9-5-6-12-10(11)13-9/h5-6,8H,2-4,7H2,1H3,(H2,11,12,13)/i1D3,2D2,3D2,4D2,5D,6D,7D2,8D.
What are the key properties of 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine?
5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine has a molecular weight of 206.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dideuterio-4-[2,2,3,3,4,4,5,5,6-nonadeuterio-6-(trideuteriomethyl)piperidin-1-yl]-1H-pyrimidin-2-imine is sourced from PubChem (CID 176521303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).