6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one

C11H17ClN2O — CID 114582003

IUPAC6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
SMILESCCC(CC)Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C11H17ClN2O/c1-4-9(5-2)7-14-8(3)13-10(12)6-11(14)15/h6,9H,4-5,7H2,1-3H3
InChIKeyVBYAIDYADKPCJS-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.64
Rot. Bonds4

About 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one

6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one (PubChem CID 114582003) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
PubChem CID114582003
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
SMILESCCC(CC)Cn1c(C)nc(Cl)cc1=O
InChIInChI=1S/C11H17ClN2O/c1-4-9(5-2)7-14-8(3)13-10(12)6-11(14)15/h6,9H,4-5,7H2,1-3H3
InChIKeyVBYAIDYADKPCJS-UHFFFAOYSA-N
XLogP2.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683
3-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2-methylpropanamide
CID 114581597
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N-pentan-2-ylacetamide
CID 114581979
3-[(4-bromothiophen-2-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581805
6-chloro-3-[3-(dimethylamino)propyl]-2-methylpyrimidin-4-one
CID 114581993
6-chloro-3-(5-hydroxypentyl)-2-methylpyrimidin-4-one
CID 114581824
6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
CID 114581841
6-chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
2-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-N,N-dimethylacetamide
CID 114581924
6-chloro-2-methyl-3-[2-(3-methylbutoxy)ethyl]pyrimidin-4-one
CID 114581731

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one (CID 114582003) is 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one is CCC(CC)Cn1c(C)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one?
The InChIKey is VBYAIDYADKPCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-4-9(5-2)7-14-8(3)13-10(12)6-11(14)15/h6,9H,4-5,7H2,1-3H3.
What are the key properties of 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one?
6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one has a molecular weight of 228.72 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 114582003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).