6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one

C22H18F4N2O2 — CID 21089323

IUPAC6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C22H18F4N2O2/c1-3-8-28-13(2)27-21(30-12-15-5-7-17(24)11-20(15)26)18(22(28)29)9-14-4-6-16(23)10-19(14)25/h3-7,10-11H,1,8-9,12H2,2H3
InChIKeyVYWSVFQVRSIZNP-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.46
Rot. Bonds7

About 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one

6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 21089323) has the molecular formula C22H18F4N2O2 and a molecular weight of 418.39 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one
PubChem CID21089323
Molecular FormulaC22H18F4N2O2
Molecular Weight418.39 g/mol
Exact Mass418.13
IUPAC Name6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C22H18F4N2O2/c1-3-8-28-13(2)27-21(30-12-15-5-7-17(24)11-20(15)26)18(22(28)29)9-14-4-6-16(23)10-19(14)25/h3-7,10-11H,1,8-9,12H2,2H3
InChIKeyVYWSVFQVRSIZNP-UHFFFAOYSA-N
XLogP4.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one (CID 21089323) is 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is VYWSVFQVRSIZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O2/c1-3-8-28-13(2)27-21(30-12-15-5-7-17(24)11-20(15)26)18(22(28)29)9-14-4-6-16(23)10-19(14)25/h3-7,10-11H,1,8-9,12H2,2H3.
What are the key properties of 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one?
6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 418.39 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methoxy]-5-[(2,4-difluorophenyl)methyl]-2-methyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 21089323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).