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

C11H17IN2O2 — CID 107705166

IUPAC3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCCCO)c(=O)c1I
InChIInChI=1S/C11H17IN2O2/c1-9-10(12)11(16)14(8-13-9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3
InChIKeyGHSBQQZYNLCMPD-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.71
Rot. Bonds6

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

3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 107705166) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID107705166
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CCCCCCO)c(=O)c1I
InChIInChI=1S/C11H17IN2O2/c1-9-10(12)11(16)14(8-13-9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3
InChIKeyGHSBQQZYNLCMPD-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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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one (CID 107705166) is 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CCCCCCO)c(=O)c1I.
What is the InChIKey of 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is GHSBQQZYNLCMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-9-10(12)11(16)14(8-13-9)6-4-2-3-5-7-15/h8,15H,2-7H2,1H3.
What are the key properties of 3-(6-hydroxyhexyl)-5-iodo-6-methylpyrimidin-4-one?
3-(6-hydroxyhexyl)-5-iodo-6-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-6-methylpyrimidin-4-one is sourced from PubChem (CID 107705166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).