2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one

C13H13FN2O2 — CID 90051653

IUPAC2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(C)c(COc2cccc(F)c2)n1
InChIInChI=1S/C13H13FN2O2/c1-9-6-13(17)16(2)12(15-9)8-18-11-5-3-4-10(14)7-11/h3-7H,8H2,1-2H3
InChIKeyYHQWQNPELBOVON-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.81
Rot. Bonds3

About 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one

2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 90051653) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one
PubChem CID90051653
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(C)c(COc2cccc(F)c2)n1
InChIInChI=1S/C13H13FN2O2/c1-9-6-13(17)16(2)12(15-9)8-18-11-5-3-4-10(14)7-11/h3-7H,8H2,1-2H3
InChIKeyYHQWQNPELBOVON-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one (CID 90051653) is 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(C)c(COc2cccc(F)c2)n1.
What is the InChIKey of 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is YHQWQNPELBOVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-9-6-13(17)16(2)12(15-9)8-18-11-5-3-4-10(14)7-11/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one?
2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 248.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 90051653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).