1-(4-methylpyrimidin-5-yl)ethanone

C7H8N2O — CID 13147450

IUPAC1-(4-methylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1cncnc1C
InChIInChI=1S/C7H8N2O/c1-5-7(6(2)10)3-8-4-9-5/h3-4H,1-2H3
InChIKeyULLKFRGCRYFTHF-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.99
Rot. Bonds1

About 1-(4-methylpyrimidin-5-yl)ethanone

1-(4-methylpyrimidin-5-yl)ethanone (PubChem CID 13147450) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylpyrimidin-5-yl)ethanone
PubChem CID13147450
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-(4-methylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1cncnc1C
InChIInChI=1S/C7H8N2O/c1-5-7(6(2)10)3-8-4-9-5/h3-4H,1-2H3
InChIKeyULLKFRGCRYFTHF-UHFFFAOYSA-N
XLogP0.99
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-methylpyrimidin-5-yl)ethanone (CID 13147450) is 1-(4-methylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-methylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-methylpyrimidin-5-yl)ethanone is CC(=O)c1cncnc1C.
What is the InChIKey of 1-(4-methylpyrimidin-5-yl)ethanone?
The InChIKey is ULLKFRGCRYFTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-5-7(6(2)10)3-8-4-9-5/h3-4H,1-2H3.
What are the key properties of 1-(4-methylpyrimidin-5-yl)ethanone?
1-(4-methylpyrimidin-5-yl)ethanone has a molecular weight of 136.15 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 13147450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).