3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one

C9H10ClIN2O — CID 106439731

IUPAC3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCC(=CCl)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H10ClIN2O/c1-6(3-10)4-13-5-12-7(2)8(11)9(13)14/h3,5H,4H2,1-2H3
InChIKeyOHCXUBRKXFOSCN-UHFFFAOYSA-N
MW324.55 g/mol
LogP2.30
Rot. Bonds2

About 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one

3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 106439731) has the molecular formula C9H10ClIN2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID106439731
Molecular FormulaC9H10ClIN2O
Molecular Weight324.55 g/mol
Exact Mass323.95
IUPAC Name3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCC(=CCl)Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C9H10ClIN2O/c1-6(3-10)4-13-5-12-7(2)8(11)9(13)14/h3,5H,4H2,1-2H3
InChIKeyOHCXUBRKXFOSCN-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Chloropropyl)-6-methylpyrimidin-4-one
CID 61224365
3-(3-Chloro-2-methylpropyl)-6-methylpyrimidin-4-one
CID 64232712
5-Iodo-6-methyl-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 66340433
3-(2-Chloroprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341098
5-Iodo-6-methyl-3-(2-methylidenebutyl)pyrimidin-4-one
CID 66341318
3-(3-Chloro-2-methylpropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341325
3-(4-Chlorobutyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341546
3-(5-Chloropentyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341989
3-(2-Chloroethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66341990
3-(3-Chloropropyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342428
5-Iodo-6-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 66342878
5-Iodo-6-methyl-3-(2-methylpropyl)pyrimidin-4-one
CID 66343105

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one (CID 106439731) is 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one is CC(=CCl)Cn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is OHCXUBRKXFOSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIN2O/c1-6(3-10)4-13-5-12-7(2)8(11)9(13)14/h3,5H,4H2,1-2H3.
What are the key properties of 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one?
3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 324.55 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylprop-2-enyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 106439731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).