3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one

C15H15IN2O2 — CID 66341613

IUPAC3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2c(C)ncc(I)c2=O)cc1C
InChIInChI=1S/C15H15IN2O2/c1-9-4-5-12(6-10(9)2)14(19)8-18-11(3)17-7-13(16)15(18)20/h4-7H,8H2,1-3H3
InChIKeyFROUKEHRKKRNLE-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.66
Rot. Bonds3

About 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66341613) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66341613
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2c(C)ncc(I)c2=O)cc1C
InChIInChI=1S/C15H15IN2O2/c1-9-4-5-12(6-10(9)2)14(19)8-18-11(3)17-7-13(16)15(18)20/h4-7H,8H2,1-3H3
InChIKeyFROUKEHRKKRNLE-UHFFFAOYSA-N
XLogP2.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66341613) is 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ccc(C(=O)Cn2c(C)ncc(I)c2=O)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is FROUKEHRKKRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c1-9-4-5-12(6-10(9)2)14(19)8-18-11(3)17-7-13(16)15(18)20/h4-7H,8H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 382.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66341613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).