3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one

C11H17IN2O2 — CID 107705167

IUPAC3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCCCO
InChIInChI=1S/C11H17IN2O2/c1-9-13-8-10(12)11(16)14(9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3
InChIKeyBOUKEVYAWUDQBT-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.71
Rot. Bonds6

About 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one

3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one (PubChem CID 107705167) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one
PubChem CID107705167
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCCCCO
InChIInChI=1S/C11H17IN2O2/c1-9-13-8-10(12)11(16)14(9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3
InChIKeyBOUKEVYAWUDQBT-UHFFFAOYSA-N
XLogP1.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Hydroxypentyl)-5-iodopyrimidin-4-one
CID 66308627
3-(3-Hydroxypropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340481
3-Hexyl-5-iodo-2-methylpyrimidin-4-one
CID 66340684
3-(5-Hydroxypentyl)-5-iodo-2-methylpyrimidin-4-one
CID 66342031
6-(5-Iodo-2-methyl-6-oxopyrimidin-1-yl)hexanoic acid
CID 66342695
3-(4-Hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
CID 66343154
3-(3-Hydroxybutyl)-5-iodo-2-methylpyrimidin-4-one
CID 104318544
5-Bromo-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one
CID 107705159
3-(6-Hydroxyhexyl)-5-iodopyrimidin-4-one
CID 107705163
6-Chloro-3-(6-hydroxyhexyl)-2-methylpyrimidin-4-one
CID 107706068
6-Chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
CID 107706084

Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one (CID 107705167) is 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCCCCO.
What is the InChIKey of 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is BOUKEVYAWUDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-9-13-8-10(12)11(16)14(9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3.
What are the key properties of 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one?
3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 336.17 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxyhexyl)-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 107705167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).