1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone

C12H16F2N2O2 — CID 126711019

IUPAC1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone
SMILESCCc1ncnc(OCC(F)(F)CC)c1C(C)=O
InChIInChI=1S/C12H16F2N2O2/c1-4-9-10(8(3)17)11(16-7-15-9)18-6-12(13,14)5-2/h7H,4-6H2,1-3H3
InChIKeyXGCLHKOXLFAJPP-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone

1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone (PubChem CID 126711019) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone
PubChem CID126711019
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone
SMILESCCc1ncnc(OCC(F)(F)CC)c1C(C)=O
InChIInChI=1S/C12H16F2N2O2/c1-4-9-10(8(3)17)11(16-7-15-9)18-6-12(13,14)5-2/h7H,4-6H2,1-3H3
InChIKeyXGCLHKOXLFAJPP-UHFFFAOYSA-N
XLogP2.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Ethoxy-6-(trifluoromethyl)pyrimidine-5-carbaldehyde
CID 17862878
1-[4-(2,2-Difluoropropoxy)-6-ethylpyrimidin-5-yl]ethanone
CID 154949232
4-Ethoxy-6-ethyl-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 150000717
1-(5-Methyl-6-propan-2-yloxypyrimidin-4-yl)ethanone
CID 19694222
4-Cyclopropyl-6-methoxypyrimidine-5-carbaldehyde
CID 83482118
2,4-Dimethoxy-6-(2-methylpropyl)pyrimidine-5-carbaldehyde
CID 87977002
2-Amino-4-methyl-6,7-dihydropyrano[2,3-d]pyrimidin-5-one
CID 90064102
4,7-Dimethylpyrano[2,3-d]pyrimidin-5-one
CID 117960309
Ethane;1-(4-methoxy-6-methylpyrimidin-5-yl)ethanone
CID 145128595
1-(4-Butoxy-2-chloro-6-methylpyrimidin-5-yl)propan-1-one
CID 170185896
2,4,7-Tri(propan-2-yl)pyrano[2,3-d]pyrimidin-5-one
CID 171769804
1-(6-Ethoxy-5-methylpyrimidin-4-yl)propan-2-one
CID 66325762

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone (CID 126711019) is 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone is CCc1ncnc(OCC(F)(F)CC)c1C(C)=O.
What is the InChIKey of 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone?
The InChIKey is XGCLHKOXLFAJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-4-9-10(8(3)17)11(16-7-15-9)18-6-12(13,14)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone?
1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone has a molecular weight of 258.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluorobutoxy)-6-ethylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 126711019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).