5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine

C12H8BrF4N3O — CID 118905433

IUPAC5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(Nc2cccc(C(F)(F)F)c2F)ncc1Br
InChIInChI=1S/C12H8BrF4N3O/c1-21-10-7(13)5-18-11(20-10)19-8-4-2-3-6(9(8)14)12(15,16)17/h2-5H,1H3,(H,18,19,20)
InChIKeyQMNAIMFBMOTBDT-UHFFFAOYSA-N
MW366.11 g/mol
LogP4.15
Rot. Bonds3

About 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine

5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine (PubChem CID 118905433) has the molecular formula C12H8BrF4N3O and a molecular weight of 366.11 g/mol. Its IUPAC name is 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine
PubChem CID118905433
Molecular FormulaC12H8BrF4N3O
Molecular Weight366.11 g/mol
Exact Mass364.98
IUPAC Name5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine
SMILESCOc1nc(Nc2cccc(C(F)(F)F)c2F)ncc1Br
InChIInChI=1S/C12H8BrF4N3O/c1-21-10-7(13)5-18-11(20-10)19-8-4-2-3-6(9(8)14)12(15,16)17/h2-5H,1H3,(H,18,19,20)
InChIKeyQMNAIMFBMOTBDT-UHFFFAOYSA-N
XLogP4.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.11
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine (CID 118905433) is 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine is COc1nc(Nc2cccc(C(F)(F)F)c2F)ncc1Br.
What is the InChIKey of 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine?
The InChIKey is QMNAIMFBMOTBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF4N3O/c1-21-10-7(13)5-18-11(20-10)19-8-4-2-3-6(9(8)14)12(15,16)17/h2-5H,1H3,(H,18,19,20).
What are the key properties of 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine?
5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine has a molecular weight of 366.11 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 118905433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).