6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one

C18H11F5N2O3 — CID 21090029

IUPAC6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one
SMILESO=c1cc(OCc2ccc(F)cc2F)nc(CO)n1-c1c(F)cc(F)cc1F
InChIInChI=1S/C18H11F5N2O3/c19-10-2-1-9(12(21)3-10)8-28-16-6-17(27)25(15(7-26)24-16)18-13(22)4-11(20)5-14(18)23/h1-6,26H,7-8H2
InChIKeyJJZSCVDUBZLUJK-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.00
Rot. Bonds5

About 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one

6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one (PubChem CID 21090029) has the molecular formula C18H11F5N2O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one
PubChem CID21090029
Molecular FormulaC18H11F5N2O3
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one
SMILESO=c1cc(OCc2ccc(F)cc2F)nc(CO)n1-c1c(F)cc(F)cc1F
InChIInChI=1S/C18H11F5N2O3/c19-10-2-1-9(12(21)3-10)8-28-16-6-17(27)25(15(7-26)24-16)18-13(22)4-11(20)5-14(18)23/h1-6,26H,7-8H2
InChIKeyJJZSCVDUBZLUJK-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one (CID 21090029) is 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one is O=c1cc(OCc2ccc(F)cc2F)nc(CO)n1-c1c(F)cc(F)cc1F.
What is the InChIKey of 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
The InChIKey is JJZSCVDUBZLUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O3/c19-10-2-1-9(12(21)3-10)8-28-16-6-17(27)25(15(7-26)24-16)18-13(22)4-11(20)5-14(18)23/h1-6,26H,7-8H2.
What are the key properties of 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one?
6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one has a molecular weight of 398.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-3-(2,4,6-trifluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 21090029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).