3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one

C9H10ClIN2O — CID 106439732

IUPAC3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
SMILESC/C(=C/Cl)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C9H10ClIN2O/c1-6(3-10)5-13-7(2)12-4-8(11)9(13)14/h3-4H,5H2,1-2H3/b6-3-
InChIKeyXBXVTKZVCCUTFO-UTCJRWHESA-N
MW324.55 g/mol
LogP2.30
Rot. Bonds2

About 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one

3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 106439732) has the molecular formula C9H10ClIN2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID106439732
Molecular FormulaC9H10ClIN2O
Molecular Weight324.55 g/mol
Exact Mass323.95
IUPAC Name3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one
SMILESC/C(=C/Cl)Cn1c(C)ncc(I)c1=O
InChIInChI=1S/C9H10ClIN2O/c1-6(3-10)5-13-7(2)12-4-8(11)9(13)14/h3-4H,5H2,1-2H3/b6-3-
InChIKeyXBXVTKZVCCUTFO-UTCJRWHESA-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-Chloro-2-methylpropyl)-5-iodopyrimidin-4-one
CID 66309905
5-Iodo-3-(2-methylprop-2-enyl)pyrimidin-4-one
CID 66310769
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
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-Butyl-5-iodo-2-methylpyrimidin-4-one
CID 66341139
3-(2-Chloroprop-2-enyl)-5-iodo-2-methylpyrimidin-4-one
CID 66341149

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one (CID 106439732) is 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one is C/C(=C/Cl)Cn1c(C)ncc(I)c1=O.
What is the InChIKey of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is XBXVTKZVCCUTFO-UTCJRWHESA-N. The full InChI is InChI=1S/C9H10ClIN2O/c1-6(3-10)5-13-7(2)12-4-8(11)9(13)14/h3-4H,5H2,1-2H3/b6-3-.
What are the key properties of 3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-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-[(Z)-3-chloro-2-methylprop-2-enyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 106439732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).