6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine

C9H15N5O — CID 45039940

IUPAC6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine
SMILES[H]/N=c1\nc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])cc(N)n1O
InChIInChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/b11-9+/i1D2,2D2,3D2,4D2,5D2
InChIKeyZIMGGGWCDYVHOY-SYNCKPFHSA-N
MW219.31 g/mol
LogP0.17
Rot. Bonds1

About 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine

6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine (PubChem CID 45039940) has the molecular formula C9H15N5O and a molecular weight of 219.31 g/mol. Its IUPAC name is 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine
PubChem CID45039940
Molecular FormulaC9H15N5O
Molecular Weight219.31 g/mol
Exact Mass219.19
IUPAC Name6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine
SMILES[H]/N=c1\nc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])cc(N)n1O
InChIInChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/b11-9+/i1D2,2D2,3D2,4D2,5D2
InChIKeyZIMGGGWCDYVHOY-SYNCKPFHSA-N
XLogP0.17
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine?
The IUPAC name of 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine (CID 45039940) is 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine.
What is the SMILES notation for 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine?
The canonical SMILES for 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine is [H]/N=c1\nc(N2C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])cc(N)n1O.
What is the InChIKey of 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine?
The InChIKey is ZIMGGGWCDYVHOY-SYNCKPFHSA-N. The full InChI is InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/b11-9+/i1D2,2D2,3D2,4D2,5D2.
What are the key properties of 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine?
6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine has a molecular weight of 219.31 g/mol, XLogP of 0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-3-hydroxy-2-iminopyrimidin-4-amine is sourced from PubChem (CID 45039940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).