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

C10H14N2O — CID 134232380

IUPAC1-(4-butylpyrimidin-5-yl)ethanone
SMILESCCCCc1ncncc1C(C)=O
InChIInChI=1S/C10H14N2O/c1-3-4-5-10-9(8(2)13)6-11-7-12-10/h6-7H,3-5H2,1-2H3
InChIKeyXEUHXMRJWLEFEI-UHFFFAOYSA-N
MW178.24 g/mol
LogP2.02
Rot. Bonds4

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

1-(4-butylpyrimidin-5-yl)ethanone (PubChem CID 134232380) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 1-(4-butylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-butylpyrimidin-5-yl)ethanone
PubChem CID134232380
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name1-(4-butylpyrimidin-5-yl)ethanone
SMILESCCCCc1ncncc1C(C)=O
InChIInChI=1S/C10H14N2O/c1-3-4-5-10-9(8(2)13)6-11-7-12-10/h6-7H,3-5H2,1-2H3
InChIKeyXEUHXMRJWLEFEI-UHFFFAOYSA-N
XLogP2.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-butylpyrimidin-5-yl)ethanone (CID 134232380) is 1-(4-butylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-butylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-butylpyrimidin-5-yl)ethanone is CCCCc1ncncc1C(C)=O.
What is the InChIKey of 1-(4-butylpyrimidin-5-yl)ethanone?
The InChIKey is XEUHXMRJWLEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-3-4-5-10-9(8(2)13)6-11-7-12-10/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(4-butylpyrimidin-5-yl)ethanone?
1-(4-butylpyrimidin-5-yl)ethanone has a molecular weight of 178.24 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 134232380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).