4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one

C13H17FN2O3 — CID 121380740

IUPAC4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(CCO)nc(CF)n2)CC1
InChIInChI=1S/C13H17FN2O3/c14-8-12-15-9(5-6-17)7-13(16-12)19-11-3-1-10(18)2-4-11/h7,11,17H,1-6,8H2
InChIKeySODZDIYQKMDJIY-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.37
Rot. Bonds5

About 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one

4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one (PubChem CID 121380740) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one
PubChem CID121380740
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one
SMILESO=C1CCC(Oc2cc(CCO)nc(CF)n2)CC1
InChIInChI=1S/C13H17FN2O3/c14-8-12-15-9(5-6-17)7-13(16-12)19-11-3-1-10(18)2-4-11/h7,11,17H,1-6,8H2
InChIKeySODZDIYQKMDJIY-UHFFFAOYSA-N
XLogP1.37
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 69673290
4-[6-(2-Hydroxypropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257306
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
4-[6-[(2S)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257478
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
CID 71257499
4-{[6-(2-Hydroxyethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257508
4-[6-[(2R)-1-hydroxypropan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257538
4-{[6-(Hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxy}cyclohexanone
CID 71257597
4-[6-(1-Hydroxy-2-methylpropan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71257768
4-[6-(1-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258313
4-[6-(2-Hydroxypropyl)-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71258535
4-[6-[(2R)-butan-2-yl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexan-1-one
CID 71263741

Frequently Asked Questions

What is the IUPAC name of 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The IUPAC name of 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one (CID 121380740) is 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one.
What is the SMILES notation for 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The canonical SMILES for 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one is O=C1CCC(Oc2cc(CCO)nc(CF)n2)CC1.
What is the InChIKey of 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
The InChIKey is SODZDIYQKMDJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c14-8-12-15-9(5-6-17)7-13(16-12)19-11-3-1-10(18)2-4-11/h7,11,17H,1-6,8H2.
What are the key properties of 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one?
4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one has a molecular weight of 268.29 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(fluoromethyl)-6-(2-hydroxyethyl)pyrimidin-4-yl]oxycyclohexan-1-one is sourced from PubChem (CID 121380740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).