6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine

C24H17F3N6O — CID 90466511

IUPAC6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H17F3N6O/c1-14-10-20-21(31-22(30-20)15-4-2-6-17(11-15)34-24(25,26)27)12-19(14)33-23-29-9-7-18(32-23)16-5-3-8-28-13-16/h2-13H,1H3,(H,30,31)(H,29,32,33)
InChIKeyYRZSBNUQRUOCFI-UHFFFAOYSA-N
MW462.44 g/mol
LogP6.03
Rot. Bonds5

About 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine

6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine (PubChem CID 90466511) has the molecular formula C24H17F3N6O and a molecular weight of 462.44 g/mol. Its IUPAC name is 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine
PubChem CID90466511
Molecular FormulaC24H17F3N6O
Molecular Weight462.44 g/mol
Exact Mass462.14
IUPAC Name6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H17F3N6O/c1-14-10-20-21(31-22(30-20)15-4-2-6-17(11-15)34-24(25,26)27)12-19(14)33-23-29-9-7-18(32-23)16-5-3-8-28-13-16/h2-13H,1H3,(H,30,31)(H,29,32,33)
InChIKeyYRZSBNUQRUOCFI-UHFFFAOYSA-N
XLogP6.03
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine (CID 90466511) is 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cccc(OC(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine?
The InChIKey is YRZSBNUQRUOCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O/c1-14-10-20-21(31-22(30-20)15-4-2-6-17(11-15)34-24(25,26)27)12-19(14)33-23-29-9-7-18(32-23)16-5-3-8-28-13-16/h2-13H,1H3,(H,30,31)(H,29,32,33).
What are the key properties of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine?
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine has a molecular weight of 462.44 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethoxy)phenyl]-1H-benzimidazol-5-amine is sourced from PubChem (CID 90466511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).