3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one

C14H15IN2O — CID 66342037

IUPAC3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCc1ccc(Cn2c(C)ncc(I)c2=O)cc1
InChIInChI=1S/C14H15IN2O/c1-3-11-4-6-12(7-5-11)9-17-10(2)16-8-13(15)14(17)18/h4-8H,3,9H2,1-2H3
InChIKeyMDCHXCFRCDQYIQ-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.77
Rot. Bonds3

About 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one

3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66342037) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66342037
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Name3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCCc1ccc(Cn2c(C)ncc(I)c2=O)cc1
InChIInChI=1S/C14H15IN2O/c1-3-11-4-6-12(7-5-11)9-17-10(2)16-8-13(15)14(17)18/h4-8H,3,9H2,1-2H3
InChIKeyMDCHXCFRCDQYIQ-UHFFFAOYSA-N
XLogP2.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.77
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-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one (CID 66342037) is 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is CCc1ccc(Cn2c(C)ncc(I)c2=O)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is MDCHXCFRCDQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c1-3-11-4-6-12(7-5-11)9-17-10(2)16-8-13(15)14(17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one?
3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 354.19 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66342037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).