3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

C19H15BrF2N2O2 — CID 21089335

IUPAC3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H15BrF2N2O2/c1-12-23-18(26-11-14-7-8-15(21)9-16(14)22)17(20)19(25)24(12)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyJXXHRUBPKUBQAC-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.22
Rot. Bonds5

About 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one

3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (PubChem CID 21089335) has the molecular formula C19H15BrF2N2O2 and a molecular weight of 421.24 g/mol. Its IUPAC name is 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
PubChem CID21089335
Molecular FormulaC19H15BrF2N2O2
Molecular Weight421.24 g/mol
Exact Mass420.03
IUPAC Name3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1
InChIInChI=1S/C19H15BrF2N2O2/c1-12-23-18(26-11-14-7-8-15(21)9-16(14)22)17(20)19(25)24(12)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyJXXHRUBPKUBQAC-UHFFFAOYSA-N
XLogP4.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The IUPAC name of 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one (CID 21089335) is 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
The InChIKey is JXXHRUBPKUBQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N2O2/c1-12-23-18(26-11-14-7-8-15(21)9-16(14)22)17(20)19(25)24(12)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one?
3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one has a molecular weight of 421.24 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one is sourced from PubChem (CID 21089335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).