6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one

C11H15ClN2O — CID 114584434

IUPAC6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one
SMILESC=C(CC)Cn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C11H15ClN2O/c1-4-8(3)7-14-10(5-2)13-9(12)6-11(14)15/h6H,3-5,7H2,1-2H3
InChIKeyFBOFNNKDROJFNN-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.43
Rot. Bonds4

About 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one

6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one (PubChem CID 114584434) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one
PubChem CID114584434
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one
SMILESC=C(CC)Cn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C11H15ClN2O/c1-4-8(3)7-14-10(5-2)13-9(12)6-11(14)15/h6H,3-5,7H2,1-2H3
InChIKeyFBOFNNKDROJFNN-UHFFFAOYSA-N
XLogP2.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-ethyl-3-(3-hydroxy-2-methylpropyl)pyrimidin-4-one
CID 114584338
3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one
CID 114584259
6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
CID 107706084
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 114584421
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 114584365
6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one
CID 114584255
6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114584359
6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
CID 107010014
3-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 114584435
2-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-(3-methylphenyl)acetamide
CID 114584182
6-chloro-3-(3-ethoxypropyl)-2-ethylpyrimidin-4-one
CID 114584383
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114857663

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one (CID 114584434) is 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one is C=C(CC)Cn1c(CC)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one?
The InChIKey is FBOFNNKDROJFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-4-8(3)7-14-10(5-2)13-9(12)6-11(14)15/h6H,3-5,7H2,1-2H3.
What are the key properties of 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one?
6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one has a molecular weight of 226.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one is sourced from PubChem (CID 114584434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).