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

C11H16N2O2 — CID 83883758

IUPAC1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone
SMILESCOc1ncc(C(C)=O)c(C(C)(C)C)n1
InChIInChI=1S/C11H16N2O2/c1-7(14)8-6-12-10(15-5)13-9(8)11(2,3)4/h6H,1-5H3
InChIKeyHOKHABRNTVCKOH-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds2

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

1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone (PubChem CID 83883758) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone
PubChem CID83883758
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone
SMILESCOc1ncc(C(C)=O)c(C(C)(C)C)n1
InChIInChI=1S/C11H16N2O2/c1-7(14)8-6-12-10(15-5)13-9(8)11(2,3)4/h6H,1-5H3
InChIKeyHOKHABRNTVCKOH-UHFFFAOYSA-N
XLogP1.99
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone?
The IUPAC name of 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone (CID 83883758) is 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone is COc1ncc(C(C)=O)c(C(C)(C)C)n1.
What is the InChIKey of 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone?
The InChIKey is HOKHABRNTVCKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7(14)8-6-12-10(15-5)13-9(8)11(2,3)4/h6H,1-5H3.
What are the key properties of 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone?
1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone has a molecular weight of 208.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methoxypyrimidin-5-yl)ethanone is sourced from PubChem (CID 83883758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).