5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine

C12H9BrF2N2O — CID 161124129

IUPAC5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine
SMILESFC(F)Oc1cccc(Cc2ncc(Br)cn2)c1
InChIInChI=1S/C12H9BrF2N2O/c13-9-6-16-11(17-7-9)5-8-2-1-3-10(4-8)18-12(14)15/h1-4,6-7,12H,5H2
InChIKeyULIJEWZEBFQKAB-UHFFFAOYSA-N
MW315.12 g/mol
LogP3.43
Rot. Bonds4

About 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine

5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine (PubChem CID 161124129) has the molecular formula C12H9BrF2N2O and a molecular weight of 315.12 g/mol. Its IUPAC name is 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine
PubChem CID161124129
Molecular FormulaC12H9BrF2N2O
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine
SMILESFC(F)Oc1cccc(Cc2ncc(Br)cn2)c1
InChIInChI=1S/C12H9BrF2N2O/c13-9-6-16-11(17-7-9)5-8-2-1-3-10(4-8)18-12(14)15/h1-4,6-7,12H,5H2
InChIKeyULIJEWZEBFQKAB-UHFFFAOYSA-N
XLogP3.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine?
The IUPAC name of 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine (CID 161124129) is 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine.
What is the SMILES notation for 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine?
The canonical SMILES for 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine is FC(F)Oc1cccc(Cc2ncc(Br)cn2)c1.
What is the InChIKey of 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine?
The InChIKey is ULIJEWZEBFQKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O/c13-9-6-16-11(17-7-9)5-8-2-1-3-10(4-8)18-12(14)15/h1-4,6-7,12H,5H2.
What are the key properties of 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine?
5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine has a molecular weight of 315.12 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(difluoromethoxy)phenyl]methyl]pyrimidine is sourced from PubChem (CID 161124129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).