5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one

C13H19FN2O2 — CID 136963824

IUPAC5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C)c(F)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19FN2O2/c1-9-10(14)11(17)16-12(15-9)13(18-2)7-5-3-4-6-8-13/h3-8H2,1-2H3,(H,15,16,17)
InChIKeyXPCMRVYORMKUEL-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.41
Rot. Bonds2

About 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one

5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136963824) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136963824
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C)c(F)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C13H19FN2O2/c1-9-10(14)11(17)16-12(15-9)13(18-2)7-5-3-4-6-8-13/h3-8H2,1-2H3,(H,15,16,17)
InChIKeyXPCMRVYORMKUEL-UHFFFAOYSA-N
XLogP2.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(1-methoxycyclopentyl)-4-methyl-1H-pyrimidin-6-one
CID 136773823
2-(1-ethoxy-3-methylcyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963823
2-[cyclohexyl(ethoxy)methyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963825
2-(1-ethoxy-4-methylcyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963826
2-(1-ethoxycyclopentyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963830
2-(1-ethoxycycloheptyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963832
5-fluoro-2-(1-methoxy-4-methylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963834
2-[cyclohexyl(methoxy)methyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963835
2-(1-ethoxy-4,4-dimethylcyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136963838
5-fluoro-2-(1-methoxy-4,4-dimethylcyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136963839
5-fluoro-2-(1-methoxycyclohexyl)-4-methyl-1H-pyrimidin-6-one
CID 136983390
2-(1-ethoxycyclohexyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136983392

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one (CID 136963824) is 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one is COC1(c2nc(C)c(F)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XPCMRVYORMKUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-9-10(14)11(17)16-12(15-9)13(18-2)7-5-3-4-6-8-13/h3-8H2,1-2H3,(H,15,16,17).
What are the key properties of 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one?
5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 254.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136963824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).