5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine

C20H15BrF4N2O — CID 141127749

IUPAC5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine
SMILESC=Cc1cc(F)c(N2C=C(Br)C(OCc3ccc(F)cc3F)=NC2C)c(F)c1
InChIInChI=1S/C20H15BrF4N2O/c1-3-12-6-17(24)19(18(25)7-12)27-9-15(21)20(26-11(27)2)28-10-13-4-5-14(22)8-16(13)23/h3-9,11H,1,10H2,2H3
InChIKeyDTVLDQHLBJKZSQ-UHFFFAOYSA-N
MW455.25 g/mol
LogP5.90
Rot. Bonds4

About 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine

5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine (PubChem CID 141127749) has the molecular formula C20H15BrF4N2O and a molecular weight of 455.25 g/mol. Its IUPAC name is 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine.

Molecular Properties

Compound Name5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine
PubChem CID141127749
Molecular FormulaC20H15BrF4N2O
Molecular Weight455.25 g/mol
Exact Mass454.03
IUPAC Name5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine
SMILESC=Cc1cc(F)c(N2C=C(Br)C(OCc3ccc(F)cc3F)=NC2C)c(F)c1
InChIInChI=1S/C20H15BrF4N2O/c1-3-12-6-17(24)19(18(25)7-12)27-9-15(21)20(26-11(27)2)28-10-13-4-5-14(22)8-16(13)23/h3-9,11H,1,10H2,2H3
InChIKeyDTVLDQHLBJKZSQ-UHFFFAOYSA-N
XLogP5.90
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.25
LogP ≤ 55.90
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-2,6-difluorophenyl)-2-methyl-2H-pyrimidine?
The IUPAC name of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine (CID 141127749) is 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine.
What is the SMILES notation for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine?
The canonical SMILES for 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine is C=Cc1cc(F)c(N2C=C(Br)C(OCc3ccc(F)cc3F)=NC2C)c(F)c1.
What is the InChIKey of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine?
The InChIKey is DTVLDQHLBJKZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF4N2O/c1-3-12-6-17(24)19(18(25)7-12)27-9-15(21)20(26-11(27)2)28-10-13-4-5-14(22)8-16(13)23/h3-9,11H,1,10H2,2H3.
What are the key properties of 5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine?
5-bromo-4-[(2,4-difluorophenyl)methoxy]-1-(4-ethenyl-2,6-difluorophenyl)-2-methyl-2H-pyrimidine has a molecular weight of 455.25 g/mol, XLogP of 5.90, 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-2,6-difluorophenyl)-2-methyl-2H-pyrimidine is sourced from PubChem (CID 141127749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).