3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one

C12H10ClIN2O — CID 66339985

IUPAC3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cccc(Cl)c2)c(=O)c1I
InChIInChI=1S/C12H10ClIN2O/c1-8-11(14)12(17)16(7-15-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyCLHWCKGYRUGBRA-UHFFFAOYSA-N
MW360.58 g/mol
LogP2.86
Rot. Bonds2

About 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one

3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66339985) has the molecular formula C12H10ClIN2O and a molecular weight of 360.58 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
PubChem CID66339985
Molecular FormulaC12H10ClIN2O
Molecular Weight360.58 g/mol
Exact Mass359.95
IUPAC Name3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2cccc(Cl)c2)c(=O)c1I
InChIInChI=1S/C12H10ClIN2O/c1-8-11(14)12(17)16(7-15-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3
InChIKeyCLHWCKGYRUGBRA-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.58
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one (CID 66339985) is 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(Cc2cccc(Cl)c2)c(=O)c1I.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is CLHWCKGYRUGBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIN2O/c1-8-11(14)12(17)16(7-15-8)6-9-3-2-4-10(13)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one?
3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 360.58 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66339985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).