4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C20H15BrF3N5O — CID 11352036

IUPAC4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCc1cc(Oc2ccc(Nc3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc(C)n1
InChIInChI=1S/C20H15BrF3N5O/c1-10-7-17(26-11(2)25-10)30-14-5-3-13(4-6-14)27-19-28-16-9-12(20(22,23)24)8-15(21)18(16)29-19/h3-9H,1-2H3,(H2,27,28,29)
InChIKeyBZBDAYRUHUXLPJ-UHFFFAOYSA-N
MW478.27 g/mol
LogP6.29
Rot. Bonds4

About 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11352036) has the molecular formula C20H15BrF3N5O and a molecular weight of 478.27 g/mol. Its IUPAC name is 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11352036
Molecular FormulaC20H15BrF3N5O
Molecular Weight478.27 g/mol
Exact Mass477.04
IUPAC Name4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCc1cc(Oc2ccc(Nc3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc(C)n1
InChIInChI=1S/C20H15BrF3N5O/c1-10-7-17(26-11(2)25-10)30-14-5-3-13(4-6-14)27-19-28-16-9-12(20(22,23)24)8-15(21)18(16)29-19/h3-9H,1-2H3,(H2,27,28,29)
InChIKeyBZBDAYRUHUXLPJ-UHFFFAOYSA-N
XLogP6.29
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.27
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11352036) is 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is Cc1cc(Oc2ccc(Nc3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc(C)n1.
What is the InChIKey of 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is BZBDAYRUHUXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N5O/c1-10-7-17(26-11(2)25-10)30-14-5-3-13(4-6-14)27-19-28-16-9-12(20(22,23)24)8-15(21)18(16)29-19/h3-9H,1-2H3,(H2,27,28,29).
What are the key properties of 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 478.27 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(2,6-dimethylpyrimidin-4-yl)oxyphenyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11352036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).