1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone

C8H9FN2O — CID 176600159

IUPAC1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C)nc1CF
InChIInChI=1S/C8H9FN2O/c1-5(12)7-4-10-6(2)11-8(7)3-9/h4H,3H2,1-2H3
InChIKeyWZKSLKUKBKYSME-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.46
Rot. Bonds2

About 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone

1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone (PubChem CID 176600159) has the molecular formula C8H9FN2O and a molecular weight of 168.17 g/mol. Its IUPAC name is 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone
PubChem CID176600159
Molecular FormulaC8H9FN2O
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(C)nc1CF
InChIInChI=1S/C8H9FN2O/c1-5(12)7-4-10-6(2)11-8(7)3-9/h4H,3H2,1-2H3
InChIKeyWZKSLKUKBKYSME-UHFFFAOYSA-N
XLogP1.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone (CID 176600159) is 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(C)nc1CF.
What is the InChIKey of 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone?
The InChIKey is WZKSLKUKBKYSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O/c1-5(12)7-4-10-6(2)11-8(7)3-9/h4H,3H2,1-2H3.
What are the key properties of 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone?
1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone has a molecular weight of 168.17 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 176600159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).