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

C11H16N2O2 — CID 82659862

IUPAC1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone
SMILESCOc1nc(C(C)(C)C)ncc1C(C)=O
InChIInChI=1S/C11H16N2O2/c1-7(14)8-6-12-10(11(2,3)4)13-9(8)15-5/h6H,1-5H3
InChIKeyVFAQTSYMBJOITL-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.99
Rot. Bonds2

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

1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone (PubChem CID 82659862) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone
PubChem CID82659862
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone
SMILESCOc1nc(C(C)(C)C)ncc1C(C)=O
InChIInChI=1S/C11H16N2O2/c1-7(14)8-6-12-10(11(2,3)4)13-9(8)15-5/h6H,1-5H3
InChIKeyVFAQTSYMBJOITL-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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Related Compounds

1-(4,6-Dimethoxypyrimidin-5-yl)ethan-1-one
CID 535968
1-(2,4-Dimethoxypyrimidin-5-yl)-2,2-dimethylpropan-1-one
CID 101460513
5-Acetyl-4-amino-6-methoxypyrimidine
CID 137797087
1-[4-Methoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 83889197
1-[4-Ethoxy-2-(trifluoromethyl)pyrimidin-5-yl]ethanone
CID 83895923
1-(2,4-Dimethoxypyrimidin-5-yl)-2,2,2-trifluoroethanone
CID 177591020
2,2-Difluoro-1-(4-methoxypyrimidin-5-yl)ethanone
CID 177817340
5-Ethyl-4-methoxy-2-methylpyrimidine
CID 18712096
2-(dimethylamino)-4-methoxy-N,N-dimethylpyrimidine-5-carboxamide
CID 20754748
Ethyl 4-methoxy-2-methylpyrimidine-5-carboxylate
CID 53428826
5-Tert-butyl-2,4-dimethoxypyrimidine
CID 57837390
5-Tert-butyl-4-methoxy-2-methylpyrimidine
CID 58524964

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone (CID 82659862) is 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone is COc1nc(C(C)(C)C)ncc1C(C)=O.
What is the InChIKey of 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone?
The InChIKey is VFAQTSYMBJOITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7(14)8-6-12-10(11(2,3)4)13-9(8)15-5/h6H,1-5H3.
What are the key properties of 1-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone?
1-(2-tert-butyl-4-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-(2-tert-butyl-4-methoxypyrimidin-5-yl)ethanone is sourced from PubChem (CID 82659862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).