1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone

C11H16N2O — CID 62771539

IUPAC1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1cnc(C(C)(C)C)nc1C
InChIInChI=1S/C11H16N2O/c1-7-9(8(2)14)6-12-10(13-7)11(3,4)5/h6H,1-5H3
InChIKeyCLMNHSMHOUDSRE-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.29
Rot. Bonds1

About 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone

1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone (PubChem CID 62771539) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
PubChem CID62771539
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
SMILESCC(=O)c1cnc(C(C)(C)C)nc1C
InChIInChI=1S/C11H16N2O/c1-7-9(8(2)14)6-12-10(13-7)11(3,4)5/h6H,1-5H3
InChIKeyCLMNHSMHOUDSRE-UHFFFAOYSA-N
XLogP2.29
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone (CID 62771539) is 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone is CC(=O)c1cnc(C(C)(C)C)nc1C.
What is the InChIKey of 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone?
The InChIKey is CLMNHSMHOUDSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-7-9(8(2)14)6-12-10(13-7)11(3,4)5/h6H,1-5H3.
What are the key properties of 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone?
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone has a molecular weight of 192.26 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 62771539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).