6-chloro-3-hexyl-2-methylpyrimidin-4-one

C11H17ClN2O — CID 114581833

IUPAC6-chloro-3-hexyl-2-methylpyrimidin-4-one
SMILESCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C11H17ClN2O/c1-3-4-5-6-7-14-9(2)13-10(12)8-11(14)15/h8H,3-7H2,1-2H3
InChIKeyVKTPSQGMSDZXND-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.79
Rot. Bonds5

About 6-chloro-3-hexyl-2-methylpyrimidin-4-one

6-chloro-3-hexyl-2-methylpyrimidin-4-one (PubChem CID 114581833) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 6-chloro-3-hexyl-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-hexyl-2-methylpyrimidin-4-one
PubChem CID114581833
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name6-chloro-3-hexyl-2-methylpyrimidin-4-one
SMILESCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C11H17ClN2O/c1-3-4-5-6-7-14-9(2)13-10(12)8-11(14)15/h8H,3-7H2,1-2H3
InChIKeyVKTPSQGMSDZXND-UHFFFAOYSA-N
XLogP2.79
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.79
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

6-Chloro-2-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114581616
6-Chloro-2-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114581717
6-Chloro-3-(2-fluoroethyl)-2-methylpyrimidin-4-one
CID 114581875
6-Chloro-3-(3-fluoropropyl)-2-methylpyrimidin-4-one
CID 114581954
6-Chloro-2-ethyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114584264
6-Chloro-2-ethyl-3-(2-fluoroethyl)pyrimidin-4-one
CID 114584391
6-Chloro-2-ethyl-3-(3-fluoropropyl)pyrimidin-4-one
CID 114584452
2,3-Dimethyl-6-piperidin-1-ylpyrimidin-4-one
CID 67744616
2,3-dibutyl-6-[(E)-1-chloroprop-1-enyl]sulfanylpyrimidin-4-one
CID 89329672
6-Chloro-3-ethyl-2-methylpyrimidin-4-one
CID 114581811
6-Chloro-2,3-diethylpyrimidin-4-one
CID 114584343
6-Chloro-2-ethenyl-3-ethylpyrimidin-4-one
CID 118490029

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hexyl-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-hexyl-2-methylpyrimidin-4-one (CID 114581833) is 6-chloro-3-hexyl-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-hexyl-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-hexyl-2-methylpyrimidin-4-one is CCCCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-hexyl-2-methylpyrimidin-4-one?
The InChIKey is VKTPSQGMSDZXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-3-4-5-6-7-14-9(2)13-10(12)8-11(14)15/h8H,3-7H2,1-2H3.
What are the key properties of 6-chloro-3-hexyl-2-methylpyrimidin-4-one?
6-chloro-3-hexyl-2-methylpyrimidin-4-one has a molecular weight of 228.72 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hexyl-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).