5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one

C8H8Cl2N2O — CID 114582952

IUPAC5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O/c1-5(2)3-12-4-11-7(10)6(9)8(12)13/h4H,1,3H2,2H3
InChIKeyGCEFFSZCMSYIOI-UHFFFAOYSA-N
MW219.07 g/mol
LogP2.13
Rot. Bonds2

About 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one

5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one (PubChem CID 114582952) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one
PubChem CID114582952
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one
SMILESC=C(C)Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O/c1-5(2)3-12-4-11-7(10)6(9)8(12)13/h4H,1,3H2,2H3
InChIKeyGCEFFSZCMSYIOI-UHFFFAOYSA-N
XLogP2.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.13
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-5-methyl-3-propan-2-ylpyrimidin-4-one
CID 91452877
6-Chloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439751
5,6-Dichloro-3-(3-chloro-2-methylprop-2-enyl)pyrimidin-4-one
CID 106439753
6-Chloro-3-(3-chloro-2-methylprop-2-enyl)-5-iodopyrimidin-4-one
CID 106439755
5,6-Dichloro-3-pentan-2-ylpyrimidin-4-one
CID 107885728
6-Chloro-3-(2-methylpropyl)pyrimidin-4-one
CID 112547284
6-Chloro-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 114581658
6-Chloro-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 114582050
6-Chloro-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 114582084
6-Chloro-3-(3-methylbut-3-enyl)pyrimidin-4-one
CID 114582256
6-Chloro-3-(2-methylidenebutyl)pyrimidin-4-one
CID 114582376
5,6-Dichloro-3-(2-methylbutyl)pyrimidin-4-one
CID 114582889

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one (CID 114582952) is 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one is C=C(C)Cn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one?
The InChIKey is GCEFFSZCMSYIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c1-5(2)3-12-4-11-7(10)6(9)8(12)13/h4H,1,3H2,2H3.
What are the key properties of 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one?
5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one has a molecular weight of 219.07 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(2-methylprop-2-enyl)pyrimidin-4-one is sourced from PubChem (CID 114582952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).