1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one

C12H11IN2O — CID 65489922

IUPAC1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccc(I)cc2)c1
InChIInChI=1S/C12H11IN2O/c1-9-6-14-12(16)15(7-9)8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3
InChIKeyVCUFKTRDBMOWRS-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.20
Rot. Bonds2

About 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one

1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one (PubChem CID 65489922) has the molecular formula C12H11IN2O and a molecular weight of 326.14 g/mol. Its IUPAC name is 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one
PubChem CID65489922
Molecular FormulaC12H11IN2O
Molecular Weight326.14 g/mol
Exact Mass325.99
IUPAC Name1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one
SMILESCc1cnc(=O)n(Cc2ccc(I)cc2)c1
InChIInChI=1S/C12H11IN2O/c1-9-6-14-12(16)15(7-9)8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3
InChIKeyVCUFKTRDBMOWRS-UHFFFAOYSA-N
XLogP2.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.20
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 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one?
The IUPAC name of 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one (CID 65489922) is 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one?
The canonical SMILES for 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one is Cc1cnc(=O)n(Cc2ccc(I)cc2)c1.
What is the InChIKey of 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one?
The InChIKey is VCUFKTRDBMOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O/c1-9-6-14-12(16)15(7-9)8-10-2-4-11(13)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one?
1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one has a molecular weight of 326.14 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-iodophenyl)methyl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 65489922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).