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

C24H17F3N6 — CID 90468101

IUPAC6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H17F3N6/c1-14-10-20-21(31-22(30-20)15-4-2-6-17(11-15)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)
InChIKeyYDTHAQBBDZWBSK-UHFFFAOYSA-N
MW446.44 g/mol
LogP6.15
Rot. Bonds4

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

6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine (PubChem CID 90468101) has the molecular formula C24H17F3N6 and a molecular weight of 446.44 g/mol. Its IUPAC name is 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
PubChem CID90468101
Molecular FormulaC24H17F3N6
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H17F3N6/c1-14-10-20-21(31-22(30-20)15-4-2-6-17(11-15)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)
InChIKeyYDTHAQBBDZWBSK-UHFFFAOYSA-N
XLogP6.15
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
The IUPAC name of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine (CID 90468101) is 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
The canonical SMILES for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
The InChIKey is YDTHAQBBDZWBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6/c1-14-10-20-21(31-22(30-20)15-4-2-6-17(11-15)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-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine?
6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine has a molecular weight of 446.44 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-2-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-5-amine is sourced from PubChem (CID 90468101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).