6-chloro-2-methyl-3-nonylpyrimidin-4-one

C14H23ClN2O — CID 114582007

IUPAC6-chloro-2-methyl-3-nonylpyrimidin-4-one
SMILESCCCCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C14H23ClN2O/c1-3-4-5-6-7-8-9-10-17-12(2)16-13(15)11-14(17)18/h11H,3-10H2,1-2H3
InChIKeyYSTSJGHTTIQARS-UHFFFAOYSA-N
MW270.80 g/mol
LogP3.96
Rot. Bonds8

About 6-chloro-2-methyl-3-nonylpyrimidin-4-one

6-chloro-2-methyl-3-nonylpyrimidin-4-one (PubChem CID 114582007) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-nonylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-methyl-3-nonylpyrimidin-4-one
PubChem CID114582007
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name6-chloro-2-methyl-3-nonylpyrimidin-4-one
SMILESCCCCCCCCCn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C14H23ClN2O/c1-3-4-5-6-7-8-9-10-17-12(2)16-13(15)11-14(17)18/h11H,3-10H2,1-2H3
InChIKeyYSTSJGHTTIQARS-UHFFFAOYSA-N
XLogP3.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-nonylpyrimidin-4-one?
The IUPAC name of 6-chloro-2-methyl-3-nonylpyrimidin-4-one (CID 114582007) is 6-chloro-2-methyl-3-nonylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-methyl-3-nonylpyrimidin-4-one?
The canonical SMILES for 6-chloro-2-methyl-3-nonylpyrimidin-4-one is CCCCCCCCCn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-methyl-3-nonylpyrimidin-4-one?
The InChIKey is YSTSJGHTTIQARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-3-4-5-6-7-8-9-10-17-12(2)16-13(15)11-14(17)18/h11H,3-10H2,1-2H3.
What are the key properties of 6-chloro-2-methyl-3-nonylpyrimidin-4-one?
6-chloro-2-methyl-3-nonylpyrimidin-4-one has a molecular weight of 270.80 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-nonylpyrimidin-4-one is sourced from PubChem (CID 114582007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).