3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one

C8H11ClN2O — CID 63768117

IUPAC3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCl)c(C)n1
InChIInChI=1S/C8H11ClN2O/c1-6-5-8(12)11(4-3-9)7(2)10-6/h5H,3-4H2,1-2H3
InChIKeyKLDBVSBZVSAGQE-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.10
Rot. Bonds2

About 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one

3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one (PubChem CID 63768117) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one
PubChem CID63768117
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCCl)c(C)n1
InChIInChI=1S/C8H11ClN2O/c1-6-5-8(12)11(4-3-9)7(2)10-6/h5H,3-4H2,1-2H3
InChIKeyKLDBVSBZVSAGQE-UHFFFAOYSA-N
XLogP1.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one (CID 63768117) is 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCCl)c(C)n1.
What is the InChIKey of 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one?
The InChIKey is KLDBVSBZVSAGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-6-5-8(12)11(4-3-9)7(2)10-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one?
3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one has a molecular weight of 186.64 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63768117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).