4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C25H20N6O2 — CID 18375704

IUPAC4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cccc([N+](=O)[O-])c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H20N6O2/c1-17(18-6-3-2-4-7-18)28-25-26-13-12-24(29-25)30-16-27-22-15-20(10-11-23(22)30)19-8-5-9-21(14-19)31(32)33/h2-17H,1H3,(H,26,28,29)
InChIKeyPFEPNPYWSVTLLX-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.56
Rot. Bonds6

About 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine

4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 18375704) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID18375704
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cccc([N+](=O)[O-])c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H20N6O2/c1-17(18-6-3-2-4-7-18)28-25-26-13-12-24(29-25)30-16-27-22-15-20(10-11-23(22)30)19-8-5-9-21(14-19)31(32)33/h2-17H,1H3,(H,26,28,29)
InChIKeyPFEPNPYWSVTLLX-UHFFFAOYSA-N
XLogP5.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(5-nitrobenzimidazol-1-yl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375448
4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375995
4-[1-[2-(1-phenylethylamino)pyrimidin-4-yl]benzimidazol-5-yl]benzene-1,2-diamine
CID 18375623
N-(1-phenylethyl)-4-(5-pyridin-3-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 18375556
N-(1-phenylethyl)-4-[5-(6-phenylpyridazin-3-yl)benzimidazol-1-yl]pyrimidin-2-amine
CID 18375700
4-[5-(2-methylphenyl)benzimidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 59924910
4-[5-[3,5-bis(trifluoromethyl)phenyl]benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375983
4-[5-(2-hydrazinylpyrimidin-4-yl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375876
4-[5-(2-aminophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18375606
N-[4-[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]benzimidazol-5-yl]pyrimidin-2-yl]acetamide
CID 18342777
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 18375704) is 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4cccc([N+](=O)[O-])c4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is PFEPNPYWSVTLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-17(18-6-3-2-4-7-18)28-25-26-13-12-24(29-25)30-16-27-22-15-20(10-11-23(22)30)19-8-5-9-21(14-19)31(32)33/h2-17H,1H3,(H,26,28,29).
What are the key properties of 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 436.48 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 18375704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).