[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol

C24H24F3N5O — CID 10276015

IUPAC[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol
SMILESCC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)n1
InChIInChI=1S/C24H24F3N5O/c1-23(2,3)14-29-22-28-10-9-20(31-22)32-19-8-7-15(13-33)11-18(19)30-21(32)16-5-4-6-17(12-16)24(25,26)27/h4-12,33H,13-14H2,1-3H3,(H,28,29,31)
InChIKeySDLDDZUUYFSYPU-UHFFFAOYSA-N
MW455.48 g/mol
LogP5.45
Rot. Bonds5

About [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol

[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol (PubChem CID 10276015) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol
PubChem CID10276015
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC Name[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol
SMILESCC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)n1
InChIInChI=1S/C24H24F3N5O/c1-23(2,3)14-29-22-28-10-9-20(31-22)32-19-8-7-15(13-33)11-18(19)30-21(32)16-5-4-6-17(12-16)24(25,26)27/h4-12,33H,13-14H2,1-3H3,(H,28,29,31)
InChIKeySDLDDZUUYFSYPU-UHFFFAOYSA-N
XLogP5.45
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?
The IUPAC name of [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol (CID 10276015) is [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol.
What is the SMILES notation for [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?
The canonical SMILES for [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol is CC(C)(C)CNc1nccc(-n2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccc32)n1.
What is the InChIKey of [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?
The InChIKey is SDLDDZUUYFSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-23(2,3)14-29-22-28-10-9-20(31-22)32-19-8-7-15(13-33)11-18(19)30-21(32)16-5-4-6-17(12-16)24(25,26)27/h4-12,33H,13-14H2,1-3H3,(H,28,29,31).
What are the key properties of [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol?
[1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol has a molecular weight of 455.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]benzimidazol-5-yl]methanol is sourced from PubChem (CID 10276015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).