5-iodo-4-octoxy-1H-pyrimidin-6-one

C12H19IN2O2 — CID 114675893

IUPAC5-iodo-4-octoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN2O2/c1-2-3-4-5-6-7-8-17-12-10(13)11(16)14-9-15-12/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyNJDZTEKIZDSOIQ-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.11
Rot. Bonds8

About 5-iodo-4-octoxy-1H-pyrimidin-6-one

5-iodo-4-octoxy-1H-pyrimidin-6-one (PubChem CID 114675893) has the molecular formula C12H19IN2O2 and a molecular weight of 350.20 g/mol. Its IUPAC name is 5-iodo-4-octoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-octoxy-1H-pyrimidin-6-one
PubChem CID114675893
Molecular FormulaC12H19IN2O2
Molecular Weight350.20 g/mol
Exact Mass350.05
IUPAC Name5-iodo-4-octoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN2O2/c1-2-3-4-5-6-7-8-17-12-10(13)11(16)14-9-15-12/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeyNJDZTEKIZDSOIQ-UHFFFAOYSA-N
XLogP3.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-octoxy-1H-pyrimidin-6-one
CID 20559619
5-iodo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983147
5-amino-4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240411
4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240416
5-amino-4-heptoxy-1H-pyrimidin-6-one
CID 103240420
4-heptoxy-1H-pyrimidin-6-one
CID 103240427
4-hexoxy-1H-pyrimidin-6-one
CID 103240497
5-methoxy-4-octoxy-1H-pyrimidin-6-one
CID 103240505
5-iodo-4-(2-methylpentoxy)-1H-pyrimidin-6-one
CID 103284599
5-amino-4-octoxy-1H-pyrimidin-6-one
CID 113792611
4-(cycloheptylmethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114248370
4-hexoxy-5-iodo-1H-pyrimidin-6-one
CID 114675878

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-octoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-octoxy-1H-pyrimidin-6-one (CID 114675893) is 5-iodo-4-octoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-octoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-octoxy-1H-pyrimidin-6-one is CCCCCCCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-octoxy-1H-pyrimidin-6-one?
The InChIKey is NJDZTEKIZDSOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O2/c1-2-3-4-5-6-7-8-17-12-10(13)11(16)14-9-15-12/h9H,2-8H2,1H3,(H,14,15,16).
What are the key properties of 5-iodo-4-octoxy-1H-pyrimidin-6-one?
5-iodo-4-octoxy-1H-pyrimidin-6-one has a molecular weight of 350.20 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-octoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114675893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).