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

C9H12Cl2N2O — CID 114582900

IUPAC5,6-dichloro-3-pentylpyrimidin-4-one
SMILESCCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyYAYCXAGCLNJYSJ-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.74
Rot. Bonds4

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

5,6-dichloro-3-pentylpyrimidin-4-one (PubChem CID 114582900) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 5,6-dichloro-3-pentylpyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-pentylpyrimidin-4-one
PubChem CID114582900
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name5,6-dichloro-3-pentylpyrimidin-4-one
SMILESCCCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyYAYCXAGCLNJYSJ-UHFFFAOYSA-N
XLogP2.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.74
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-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583013
5,6-Dichloro-3-(3-fluoropropyl)pyrimidin-4-one
CID 114583250
5,6-Dichloro-3-hept-6-enylpyrimidin-4-one
CID 107010011
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-pentylpyrimidin-4-one
CID 114582032
6-Chloro-3-heptylpyrimidin-4-one
CID 114582195
3-Butyl-6-chloropyrimidin-4-one
CID 114582243
6-Chloro-3-hexylpyrimidin-4-one
CID 114582263
5,6-Dichloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582889
5,6-Dichloro-3-octylpyrimidin-4-one
CID 114582901

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-pentylpyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-pentylpyrimidin-4-one (CID 114582900) is 5,6-dichloro-3-pentylpyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-pentylpyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-pentylpyrimidin-4-one is CCCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-pentylpyrimidin-4-one?
The InChIKey is YAYCXAGCLNJYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 5,6-dichloro-3-pentylpyrimidin-4-one?
5,6-dichloro-3-pentylpyrimidin-4-one has a molecular weight of 235.11 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-pentylpyrimidin-4-one is sourced from PubChem (CID 114582900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).