3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one

C9H10ClIN2O — CID 103065821

IUPAC3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
SMILESC=C(CCl)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C9H10ClIN2O/c1-6(3-10)5-13-7(2)12-4-8(11)9(13)14/h4H,1,3,5H2,2H3
InChIKeyMMLXVFYQXQWLNT-UHFFFAOYSA-N
MW324.55 g/mol
LogP1.95
Rot. Bonds3

About 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 103065821) has the molecular formula C9H10ClIN2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID103065821
Molecular FormulaC9H10ClIN2O
Molecular Weight324.55 g/mol
Exact Mass323.95
IUPAC Name3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
SMILESC=C(CCl)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C9H10ClIN2O/c1-6(3-10)5-13-7(2)12-4-8(11)9(13)14/h4H,1,3,5H2,2H3
InChIKeyMMLXVFYQXQWLNT-UHFFFAOYSA-N
XLogP1.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Chloro-2-methylpropyl)-5-iodopyrimidin-4-one
CID 66309905
3-(3-Chloropropyl)-5-iodopyrimidin-4-one
CID 66310546
3-(3-Chloro-2-methylpropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66339814
3-(4-Chlorobutyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340032
3-(5-Chloropentyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340256
3-(2-Chloroethyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340468
5-Iodo-2-methyl-3-(3-methylbut-2-enyl)pyrimidin-4-one
CID 66340482
3-(5-Chloro-3-methylpentyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340685
5-Iodo-2-methyl-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 66340691
3-(3-Chloropropyl)-5-iodo-2-methylpyrimidin-4-one
CID 66340907
5-Iodo-2-methyl-3-(2-methylpropyl)pyrimidin-4-one
CID 66340913
3-(2-Chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341149

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one (CID 103065821) is 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one is C=C(CCl)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is MMLXVFYQXQWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClIN2O/c1-6(3-10)5-13-7(2)12-4-8(11)9(13)14/h4H,1,3,5H2,2H3.
What are the key properties of 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 324.55 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)prop-2-enyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 103065821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).