1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone

C13H16ClFN2O — CID 158774236

IUPAC1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone
SMILESCC(=O)[C@@H]1CCC[C@H](Cc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H16ClFN2O/c1-8(18)10-4-2-3-9(5-10)6-12-11(15)7-16-13(14)17-12/h7,9-10H,2-6H2,1H3/t9-,10+/m0/s1
InChIKeyUYQDIWGOEXPJAF-VHSXEESVSA-N
MW270.73 g/mol
LogP3.21
Rot. Bonds3

About 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone

1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone (PubChem CID 158774236) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone
PubChem CID158774236
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone
SMILESCC(=O)[C@@H]1CCC[C@H](Cc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H16ClFN2O/c1-8(18)10-4-2-3-9(5-10)6-12-11(15)7-16-13(14)17-12/h7,9-10H,2-6H2,1H3/t9-,10+/m0/s1
InChIKeyUYQDIWGOEXPJAF-VHSXEESVSA-N
XLogP3.21
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Cyclohexyl-5-fluoropyrimidine
CID 58327653
4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-one
CID 89814913
1-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-one
CID 89815525
2-Chloro-4-cyclohexyl-5-fluoropyrimidine
CID 123267373
5-Fluoro-4-tetradecan-7-ylpyrimidine
CID 137419083
(Z)-7-ethyl-6-[(4-ethyl-5-fluoropyrimidin-2-yl)methyl]-2-methylnon-5-en-4-one
CID 142121452
4-[2-(4-Ethyl-5-fluoropyrimidin-2-yl)ethyl]octan-3-one
CID 142121825
(1S)-2-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclopentane-1-carboxamide
CID 143387696
1-[(2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 147592051
1-[(2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethanone
CID 147592052
(7S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-2-azaspiro[4.5]decan-3-one
CID 150001936
4-(2-Tert-butyldecyl)-2-chloro-5-fluoropyrimidine
CID 151415699

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone?
The IUPAC name of 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone (CID 158774236) is 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone is CC(=O)[C@@H]1CCC[C@H](Cc2nc(Cl)ncc2F)C1.
What is the InChIKey of 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone?
The InChIKey is UYQDIWGOEXPJAF-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c1-8(18)10-4-2-3-9(5-10)6-12-11(15)7-16-13(14)17-12/h7,9-10H,2-6H2,1H3/t9-,10+/m0/s1.
What are the key properties of 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone?
1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone has a molecular weight of 270.73 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)methyl]cyclohexyl]ethanone is sourced from PubChem (CID 158774236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).