5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine

C21H19BrF2N2O — CID 141127709

IUPAC5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine
SMILESC=Cc1ccc(N2C=C(Br)C(OCc3ccc(F)cc3F)=NC2C)c(C)c1
InChIInChI=1S/C21H19BrF2N2O/c1-4-15-5-8-20(13(2)9-15)26-11-18(22)21(25-14(26)3)27-12-16-6-7-17(23)10-19(16)24/h4-11,14H,1,12H2,2-3H3
InChIKeyOMKSPCJEGHHAIU-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.93
Rot. Bonds4

About 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine

5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine (PubChem CID 141127709) has the molecular formula C21H19BrF2N2O and a molecular weight of 433.30 g/mol. Its IUPAC name is 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine
PubChem CID141127709
Molecular FormulaC21H19BrF2N2O
Molecular Weight433.30 g/mol
Exact Mass432.06
IUPAC Name5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine
SMILESC=Cc1ccc(N2C=C(Br)C(OCc3ccc(F)cc3F)=NC2C)c(C)c1
InChIInChI=1S/C21H19BrF2N2O/c1-4-15-5-8-20(13(2)9-15)26-11-18(22)21(25-14(26)3)27-12-16-6-7-17(23)10-19(16)24/h4-11,14H,1,12H2,2-3H3
InChIKeyOMKSPCJEGHHAIU-UHFFFAOYSA-N
XLogP5.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine?
The IUPAC name of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine (CID 141127709) is 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine.
What is the SMILES notation for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine?
The canonical SMILES for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine is C=Cc1ccc(N2C=C(Br)C(OCc3ccc(F)cc3F)=NC2C)c(C)c1.
What is the InChIKey of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine?
The InChIKey is OMKSPCJEGHHAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O/c1-4-15-5-8-20(13(2)9-15)26-11-18(22)21(25-14(26)3)27-12-16-6-7-17(23)10-19(16)24/h4-11,14H,1,12H2,2-3H3.
What are the key properties of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine?
5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine has a molecular weight of 433.30 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2-methylphenyl)-2-methyl-2H-pyrimidine is sourced from PubChem (CID 141127709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).