6-chloro-3-octylpyrimidin-4-one

C12H19ClN2O — CID 114582033

IUPAC6-chloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C12H19ClN2O/c1-2-3-4-5-6-7-8-15-10-14-11(13)9-12(15)16/h9-10H,2-8H2,1H3
InChIKeyBRKVDRWPLMNMEI-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.26
Rot. Bonds7

About 6-chloro-3-octylpyrimidin-4-one

6-chloro-3-octylpyrimidin-4-one (PubChem CID 114582033) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 6-chloro-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-octylpyrimidin-4-one
PubChem CID114582033
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name6-chloro-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C12H19ClN2O/c1-2-3-4-5-6-7-8-15-10-14-11(13)9-12(15)16/h9-10H,2-8H2,1H3
InChIKeyBRKVDRWPLMNMEI-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.26
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-Fluoro-3-nonylpyrimidin-4-one
CID 166235598
5-Fluoro-3-octylpyrimidin-4-one
CID 166235599
3-Tridecan-6-ylpyrimidin-4-one
CID 166789315
6-Chloro-3-hept-6-enylpyrimidin-4-one
CID 107010009
6-Chloro-3-pentan-2-ylpyrimidin-4-one
CID 107885723
6-Chloro-3-[2-(1-methylpiperidin-2-yl)ethyl]pyrimidin-4-one
CID 107913293
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
5,6-Dichloro-3-decylpyrimidin-4-one
CID 113604356
6-Chloro-2-ethyl-3-octylpyrimidin-4-one
CID 113604480
6-Chloro-3-octyl-2-propan-2-ylpyrimidin-4-one
CID 113604590
6-Chloro-3-heptyl-2-propan-2-ylpyrimidin-4-one
CID 113604609
6-Chloro-2-methyl-3-pentylpyrimidin-4-one
CID 114581604

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-octylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-octylpyrimidin-4-one (CID 114582033) is 6-chloro-3-octylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-octylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-octylpyrimidin-4-one?
The InChIKey is BRKVDRWPLMNMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-2-3-4-5-6-7-8-15-10-14-11(13)9-12(15)16/h9-10H,2-8H2,1H3.
What are the key properties of 6-chloro-3-octylpyrimidin-4-one?
6-chloro-3-octylpyrimidin-4-one has a molecular weight of 242.75 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-octylpyrimidin-4-one is sourced from PubChem (CID 114582033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).