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

C13H20N2O2 — CID 116731021

IUPAC1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone
SMILESCCCC(OCC)c1ncc(C(C)=O)c(C)n1
InChIInChI=1S/C13H20N2O2/c1-5-7-12(17-6-2)13-14-8-11(10(4)16)9(3)15-13/h8,12H,5-7H2,1-4H3
InChIKeyGFMZCXDATNWHMA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.87
Rot. Bonds6

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

1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone (PubChem CID 116731021) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone
PubChem CID116731021
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone
SMILESCCCC(OCC)c1ncc(C(C)=O)c(C)n1
InChIInChI=1S/C13H20N2O2/c1-5-7-12(17-6-2)13-14-8-11(10(4)16)9(3)15-13/h8,12H,5-7H2,1-4H3
InChIKeyGFMZCXDATNWHMA-UHFFFAOYSA-N
XLogP2.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 116731317
ethyl 4-(chloromethyl)-2-(1-ethoxypropyl)pyrimidine-5-carboxylate
CID 102973408
2-(1-ethoxypropyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 116728160
2-(1-ethoxybutyl)-N-ethyl-5-iodopyrimidin-4-amine
CID 116729852
ethyl 2-(1-methoxy-2-methylpropyl)-4-methylpyrimidine-5-carboxylate
CID 102972388
1-(2-iodo-4-methylpyrimidin-5-yl)ethanone
CID 133054602
ethyl 4-methyl-2-pent-1-ynylpyrimidine-5-carboxylate
CID 140943598
4,6-dibromo-2-(1-ethoxybutyl)pyrimidine
CID 116706762
1-[2-(2-methoxybutan-2-yl)-4-methylpyrimidin-5-yl]ethanone
CID 116778429
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
CID 62771539
1-(4-ethoxy-2-methylpyrimidin-5-yl)ethanone
CID 83875345
5-ethoxycarbonyl-4-methylpyrimidin-2-olate
CID 171316032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone (CID 116731021) is 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone is CCCC(OCC)c1ncc(C(C)=O)c(C)n1.
What is the InChIKey of 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is GFMZCXDATNWHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-7-12(17-6-2)13-14-8-11(10(4)16)9(3)15-13/h8,12H,5-7H2,1-4H3.
What are the key properties of 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone?
1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 236.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethoxybutyl)-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 116731021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).