4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one

C16H25FN2O — CID 142121825

IUPAC4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
SMILESCCCCC(CCc1ncc(F)c(CC)n1)C(=O)CC
InChIInChI=1S/C16H25FN2O/c1-4-7-8-12(15(20)6-3)9-10-16-18-11-13(17)14(5-2)19-16/h11-12H,4-10H2,1-3H3
InChIKeyXFAINYCXPQKOQK-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.90
Rot. Bonds9

About 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one

4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one (PubChem CID 142121825) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one.

Molecular Properties

Compound Name4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
PubChem CID142121825
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
SMILESCCCCC(CCc1ncc(F)c(CC)n1)C(=O)CC
InChIInChI=1S/C16H25FN2O/c1-4-7-8-12(15(20)6-3)9-10-16-18-11-13(17)14(5-2)19-16/h11-12H,4-10H2,1-3H3
InChIKeyXFAINYCXPQKOQK-UHFFFAOYSA-N
XLogP3.90
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[5-bromo-2-(trifluoromethyl)pyrimidin-4-yl]cyclopentan-1-one
CID 134863655
N-(4-ethyl-5-fluoropyrimidin-2-yl)-3,3-dimethyl-N-nonan-5-ylbutanamide
CID 18735649
4-Methyl-4-[2-(trifluoromethyl)pyrimidin-4-yl]pentan-2-one
CID 58138264
N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-nonan-5-ylbutanamide
CID 71107409
N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-2-ylbutanamide
CID 71107595
N-(4-ethyl-5-fluoropyrimidin-2-yl)-N-heptan-4-ylbutanamide
CID 71107598
5-Fluoro-2-methyl-4-propan-2-ylpyrimidine
CID 84649954
2-Tert-butyl-5-fluoro-4-propan-2-ylpyrimidine
CID 89604315
2-(5-Fluoro-4-propan-2-ylpyrimidin-2-yl)propan-2-ol
CID 89604316
5-Fluoro-2,4-di(propan-2-yl)pyrimidine
CID 89604318
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-one
CID 89814913
2-Ethyl-5-fluoro-4-propan-2-ylpyrimidine
CID 129075468

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one?
The IUPAC name of 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one (CID 142121825) is 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one.
What is the SMILES notation for 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one?
The canonical SMILES for 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one is CCCCC(CCc1ncc(F)c(CC)n1)C(=O)CC.
What is the InChIKey of 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one?
The InChIKey is XFAINYCXPQKOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-4-7-8-12(15(20)6-3)9-10-16-18-11-13(17)14(5-2)19-16/h11-12H,4-10H2,1-3H3.
What are the key properties of 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one?
4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one has a molecular weight of 280.39 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one is sourced from PubChem (CID 142121825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).