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

C10H14IN3O2 — CID 136993990

IUPAC4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CO)CC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h6-7,15H,1-5H2,(H,12,13,16)
InChIKeyGTTPQILZGYYWEN-UHFFFAOYSA-N
MW335.15 g/mol
LogP0.58
Rot. Bonds2

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

4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136993990) has the molecular formula C10H14IN3O2 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136993990
Molecular FormulaC10H14IN3O2
Molecular Weight335.15 g/mol
Exact Mass335.01
IUPAC Name4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CO)CC2)c1I
InChIInChI=1S/C10H14IN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h6-7,15H,1-5H2,(H,12,13,16)
InChIKeyGTTPQILZGYYWEN-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749166
4-(3-hydroxy-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749167
5-bromo-4-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772450
4-[4-(1-hydroxyethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772451
4-[4-(1-hydroxyethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772452
4-[(3S)-3-hydroxypiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136811797
4-[(3-hydroxycyclobutyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956892
4-[(4-hydroxy-2-methylbutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956908
4-[(2-ethyl-4-hydroxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956969
5-bromo-4-[4-(hydroxymethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957337
6-[4-(Hydroxymethyl)piperidin-1-yl]-3,4-dihydropyrimidin-4-one
CID 136957338
4-[(3-hydroxycyclobutyl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136957966

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136993990) is 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(CO)CC2)c1I.
What is the InChIKey of 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is GTTPQILZGYYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O2/c11-8-9(12-6-13-10(8)16)14-3-1-7(5-15)2-4-14/h6-7,15H,1-5H2,(H,12,13,16).
What are the key properties of 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 335.15 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136993990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).