6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one

C12H10ClIN2O — CID 114581841

IUPAC6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1Cc1ccc(I)cc1
InChIInChI=1S/C12H10ClIN2O/c1-8-15-11(13)6-12(17)16(8)7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3
InChIKeyVQPRJEIDGQGTJF-UHFFFAOYSA-N
MW360.58 g/mol
LogP2.86
Rot. Bonds2

About 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one

6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 114581841) has the molecular formula C12H10ClIN2O and a molecular weight of 360.58 g/mol. Its IUPAC name is 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
PubChem CID114581841
Molecular FormulaC12H10ClIN2O
Molecular Weight360.58 g/mol
Exact Mass359.95
IUPAC Name6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1Cc1ccc(I)cc1
InChIInChI=1S/C12H10ClIN2O/c1-8-15-11(13)6-12(17)16(8)7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3
InChIKeyVQPRJEIDGQGTJF-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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Related Compounds

4-[(4-chloro-2-methyl-6-oxopyrimidin-1-yl)methyl]benzamide
CID 114581834
6-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-methylpyrimidin-4-one
CID 114857657
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
3-butyl-6-chloro-2-methylpyrimidin-4-one
CID 114581815
6-chloro-2-propan-2-yl-3-[(4-propan-2-ylphenyl)methyl]pyrimidin-4-one
CID 114584954
6-chloro-3-(3-hydroxy-3-methylbutyl)-2-methylpyrimidin-4-one
CID 114581801
6-chloro-3-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylpyrimidin-4-one
CID 114581635
3-[(3-amino-4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63769163
3-[(4-bromothiophen-2-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581805
6-chloro-3-(2-ethylbutyl)-2-methylpyrimidin-4-one
CID 114582003
6-chloro-3-(2-hydroxypropyl)-2-methylpyrimidin-4-one
CID 114581683
3-[(2-bromo-5-methoxyphenyl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581792

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one (CID 114581841) is 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1Cc1ccc(I)cc1.
What is the InChIKey of 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is VQPRJEIDGQGTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIN2O/c1-8-15-11(13)6-12(17)16(8)7-9-2-4-10(14)5-3-9/h2-6H,7H2,1H3.
What are the key properties of 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(4-iodophenyl)methyl]-2-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 6-chloro-3-[(4-iodophenyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).