4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C10H14IN3O2 — CID 136979538

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CO)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(12-6-13-10(8)16)14-4-2-1-3-7(14)5-15/h6-7,15H,1-5H2,(H,12,13,16)
InChIKeyZSFHYHAHTWSETD-UHFFFAOYSA-N
MW335.15 g/mol
LogP0.73
Rot. Bonds2

About 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136979538) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136979538
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CO)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(12-6-13-10(8)16)14-4-2-1-3-7(14)5-15/h6-7,15H,1-5H2,(H,12,13,16)
InChIKeyZSFHYHAHTWSETD-UHFFFAOYSA-N
XLogP0.73
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136979538) is 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCC2CO)c1I.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZSFHYHAHTWSETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c11-8-9(12-6-13-10(8)16)14-4-2-1-3-7(14)5-15/h6-7,15H,1-5H2,(H,12,13,16).
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136979538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).