3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one

C10H13ClN2O — CID 114584259

IUPAC3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one
SMILESC=CCCn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C10H13ClN2O/c1-3-5-6-13-9(4-2)12-8(11)7-10(13)14/h3,7H,1,4-6H2,2H3
InChIKeyRGQGRPTYRQMFOD-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.04
Rot. Bonds4

About 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one

3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one (PubChem CID 114584259) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one.

Molecular Properties

Compound Name3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one
PubChem CID114584259
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one
SMILESC=CCCn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C10H13ClN2O/c1-3-5-6-13-9(4-2)12-8(11)7-10(13)14/h3,7H,1,4-6H2,2H3
InChIKeyRGQGRPTYRQMFOD-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.04
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-hept-6-enylpyrimidin-4-one
CID 107010014
6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
CID 107706084
6-chloro-2-ethyl-3-(4-methylpentyl)pyrimidin-4-one
CID 114584255
6-chloro-3-(3-ethoxypropyl)-2-ethylpyrimidin-4-one
CID 114584383
6-chloro-2-methyl-3-pent-4-enylpyrimidin-4-one
CID 114581760
6-chloro-2-ethyl-3-(2-methylidenebutyl)pyrimidin-4-one
CID 114584434
3-(4-chloro-2-ethyl-6-oxopyrimidin-1-yl)-N-ethylpropanamide
CID 114584435
6-chloro-2-ethyl-3-(3-hydroxy-2-methylpropyl)pyrimidin-4-one
CID 114584338
6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114584359
6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
CID 114584324
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethylpyrimidin-4-one
CID 114857663
6-chloro-2-ethyl-3-[(4-nitrophenyl)methyl]pyrimidin-4-one
CID 114584345

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one?
The IUPAC name of 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one (CID 114584259) is 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one.
What is the SMILES notation for 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one?
The canonical SMILES for 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one is C=CCCn1c(CC)nc(Cl)cc1=O.
What is the InChIKey of 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one?
The InChIKey is RGQGRPTYRQMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-3-5-6-13-9(4-2)12-8(11)7-10(13)14/h3,7H,1,4-6H2,2H3.
What are the key properties of 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one?
3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one has a molecular weight of 212.68 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-6-chloro-2-ethylpyrimidin-4-one is sourced from PubChem (CID 114584259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).