5,6-dichloro-3-octylpyrimidin-4-one

C12H18Cl2N2O — CID 114582901

IUPAC5,6-dichloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H18Cl2N2O/c1-2-3-4-5-6-7-8-16-9-15-11(14)10(13)12(16)17/h9H,2-8H2,1H3
InChIKeyMRYDJEOGGNYBOQ-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.91
Rot. Bonds7

About 5,6-dichloro-3-octylpyrimidin-4-one

5,6-dichloro-3-octylpyrimidin-4-one (PubChem CID 114582901) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is 5,6-dichloro-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-octylpyrimidin-4-one
PubChem CID114582901
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name5,6-dichloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H18Cl2N2O/c1-2-3-4-5-6-7-8-16-9-15-11(14)10(13)12(16)17/h9H,2-8H2,1H3
InChIKeyMRYDJEOGGNYBOQ-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
5,6-Dichloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913295
5,6-Dichloro-3-decylpyrimidin-4-one
CID 113604356
6-Chloro-3-octylpyrimidin-4-one
CID 114582033
6-Chloro-3-dodecylpyrimidin-4-one
CID 114582192
6-Chloro-3-heptylpyrimidin-4-one
CID 114582195
6-Chloro-3-hexylpyrimidin-4-one
CID 114582263
6-Chloro-3-decylpyrimidin-4-one
CID 114582414
6-Chloro-3-nonylpyrimidin-4-one
CID 114582447
5,6-Dichloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582889
5,6-Dichloro-3-(2-ethylcyclohexyl)pyrimidin-4-one
CID 114582899
5,6-Dichloro-3-pentylpyrimidin-4-one
CID 114582900

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-octylpyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-octylpyrimidin-4-one (CID 114582901) is 5,6-dichloro-3-octylpyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-octylpyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-octylpyrimidin-4-one?
The InChIKey is MRYDJEOGGNYBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-2-3-4-5-6-7-8-16-9-15-11(14)10(13)12(16)17/h9H,2-8H2,1H3.
What are the key properties of 5,6-dichloro-3-octylpyrimidin-4-one?
5,6-dichloro-3-octylpyrimidin-4-one has a molecular weight of 277.19 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-octylpyrimidin-4-one is sourced from PubChem (CID 114582901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).