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

C15H13ClF2N2O2 — CID 21089326

IUPAC5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C15H13ClF2N2O2/c1-3-6-20-9(2)19-14(13(16)15(20)21)22-8-10-4-5-11(17)7-12(10)18/h3-5,7H,1,6,8H2,2H3
InChIKeyZOWUYKIWPYAQSE-UHFFFAOYSA-N
MW326.73 g/mol
LogP3.25
Rot. Bonds5

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

5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 21089326) has the molecular formula C15H13ClF2N2O2 and a molecular weight of 326.73 g/mol. Its IUPAC name is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
PubChem CID21089326
Molecular FormulaC15H13ClF2N2O2
Molecular Weight326.73 g/mol
Exact Mass326.06
IUPAC Name5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C15H13ClF2N2O2/c1-3-6-20-9(2)19-14(13(16)15(20)21)22-8-10-4-5-11(17)7-12(10)18/h3-5,7H,1,6,8H2,2H3
InChIKeyZOWUYKIWPYAQSE-UHFFFAOYSA-N
XLogP3.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 53.25
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 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one (CID 21089326) is 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(C)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is ZOWUYKIWPYAQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O2/c1-3-6-20-9(2)19-14(13(16)15(20)21)22-8-10-4-5-11(17)7-12(10)18/h3-5,7H,1,6,8H2,2H3.
What are the key properties of 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one?
5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 326.73 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(2,4-difluorophenyl)methoxy]-2-methyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 21089326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).