4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C25H22N6 — CID 18375606

IUPAC4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccccc4N)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H22N6/c1-17(18-7-3-2-4-8-18)29-25-27-14-13-24(30-25)31-16-28-22-15-19(11-12-23(22)31)20-9-5-6-10-21(20)26/h2-17H,26H2,1H3,(H,27,29,30)
InChIKeyDJSXLZQJEBAIDY-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.24
Rot. Bonds5

About 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 18375606) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID18375606
Molecular FormulaC25H22N6
Molecular Weight406.49 g/mol
Exact Mass406.19
IUPAC Name4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccccc4N)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H22N6/c1-17(18-7-3-2-4-8-18)29-25-27-14-13-24(30-25)31-16-28-22-15-19(11-12-23(22)31)20-9-5-6-10-21(20)26/h2-17H,26H2,1H3,(H,27,29,30)
InChIKeyDJSXLZQJEBAIDY-UHFFFAOYSA-N
XLogP5.24
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
CID 18375623
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924910
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375995
N-tert-butyl-2-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]benzenesulfonamide
CID 59924911
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 18375556
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777
4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375983
N'-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]ethane-1,2-diamine
CID 18342778
4-(5-methoxybenzimidazol-1-yl)-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924945
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375704

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 18375606) is 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4ccccc4N)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is DJSXLZQJEBAIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6/c1-17(18-7-3-2-4-8-18)29-25-27-14-13-24(30-25)31-16-28-22-15-19(11-12-23(22)31)20-9-5-6-10-21(20)26/h2-17H,26H2,1H3,(H,27,29,30).
What are the key properties of 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 406.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 18375606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).