1-(2-methylpyrimidin-4-yl)butan-1-one

C9H12N2O — CID 23333315

IUPAC1-(2-methylpyrimidin-4-yl)butan-1-one
SMILESCCCC(=O)c1ccnc(C)n1
InChIInChI=1S/C9H12N2O/c1-3-4-9(12)8-5-6-10-7(2)11-8/h5-6H,3-4H2,1-2H3
InChIKeyYNOJKOAQDLLJIO-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.77
Rot. Bonds3

About 1-(2-methylpyrimidin-4-yl)butan-1-one

1-(2-methylpyrimidin-4-yl)butan-1-one (PubChem CID 23333315) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)butan-1-one
PubChem CID23333315
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-(2-methylpyrimidin-4-yl)butan-1-one
SMILESCCCC(=O)c1ccnc(C)n1
InChIInChI=1S/C9H12N2O/c1-3-4-9(12)8-5-6-10-7(2)11-8/h5-6H,3-4H2,1-2H3
InChIKeyYNOJKOAQDLLJIO-UHFFFAOYSA-N
XLogP1.77
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrimidin-4-yl)butan-1-one?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)butan-1-one (CID 23333315) is 1-(2-methylpyrimidin-4-yl)butan-1-one.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)butan-1-one?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)butan-1-one is CCCC(=O)c1ccnc(C)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)butan-1-one?
The InChIKey is YNOJKOAQDLLJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-4-9(12)8-5-6-10-7(2)11-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2-methylpyrimidin-4-yl)butan-1-one?
1-(2-methylpyrimidin-4-yl)butan-1-one has a molecular weight of 164.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)butan-1-one is sourced from PubChem (CID 23333315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).