2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone

C14H14N2O — CID 63989758

IUPAC2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
SMILESCc1cc(C)cc(CC(=O)c2ccncn2)c1
InChIInChI=1S/C14H14N2O/c1-10-5-11(2)7-12(6-10)8-14(17)13-3-4-15-9-16-13/h3-7,9H,8H2,1-2H3
InChIKeyLMZOOTUGDOAYOI-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.52
Rot. Bonds3

About 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone

2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone (PubChem CID 63989758) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
PubChem CID63989758
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone
SMILESCc1cc(C)cc(CC(=O)c2ccncn2)c1
InChIInChI=1S/C14H14N2O/c1-10-5-11(2)7-12(6-10)8-14(17)13-3-4-15-9-16-13/h3-7,9H,8H2,1-2H3
InChIKeyLMZOOTUGDOAYOI-UHFFFAOYSA-N
XLogP2.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone (CID 63989758) is 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone is Cc1cc(C)cc(CC(=O)c2ccncn2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone?
The InChIKey is LMZOOTUGDOAYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-10-5-11(2)7-12(6-10)8-14(17)13-3-4-15-9-16-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone?
2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone has a molecular weight of 226.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-pyrimidin-4-ylethanone is sourced from PubChem (CID 63989758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).