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

C19H14BrF3N6O — CID 11271559

IUPACN-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCc1cc(Oc2ccc(Nc3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc(N)n1
InChIInChI=1S/C19H14BrF3N6O/c1-9-6-15(28-17(24)25-9)30-12-4-2-11(3-5-12)26-18-27-14-8-10(19(21,22)23)7-13(20)16(14)29-18/h2-8H,1H3,(H2,24,25,28)(H2,26,27,29)
InChIKeyGAKCVCKVGOCWLN-UHFFFAOYSA-N
MW479.26 g/mol
LogP5.56
Rot. Bonds4

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

N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 11271559) has the molecular formula C19H14BrF3N6O and a molecular weight of 479.26 g/mol. Its IUPAC name is N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID11271559
Molecular FormulaC19H14BrF3N6O
Molecular Weight479.26 g/mol
Exact Mass478.04
IUPAC NameN-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESCc1cc(Oc2ccc(Nc3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc(N)n1
InChIInChI=1S/C19H14BrF3N6O/c1-9-6-15(28-17(24)25-9)30-12-4-2-11(3-5-12)26-18-27-14-8-10(19(21,22)23)7-13(20)16(14)29-18/h2-8H,1H3,(H2,24,25,28)(H2,26,27,29)
InChIKeyGAKCVCKVGOCWLN-UHFFFAOYSA-N
XLogP5.56
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.26
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 11271559) is N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine is Cc1cc(Oc2ccc(Nc3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc(N)n1.
What is the InChIKey of N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is GAKCVCKVGOCWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N6O/c1-9-6-15(28-17(24)25-9)30-12-4-2-11(3-5-12)26-18-27-14-8-10(19(21,22)23)7-13(20)16(14)29-18/h2-8H,1H3,(H2,24,25,28)(H2,26,27,29).
What are the key properties of N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 479.26 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-6-methylpyrimidin-4-yl)oxyphenyl]-4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 11271559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).