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

C25H21N7O2 — CID 18375995

IUPAC4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccc(N)c([N+](=O)[O-])c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H21N7O2/c1-16(17-5-3-2-4-6-17)29-25-27-12-11-24(30-25)31-15-28-21-13-18(8-10-22(21)31)19-7-9-20(26)23(14-19)32(33)34/h2-16H,26H2,1H3,(H,27,29,30)
InChIKeyHATBNQGCYCRDNO-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.15
Rot. Bonds6

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

4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 18375995) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID18375995
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-n2cnc3cc(-c4ccc(N)c([N+](=O)[O-])c4)ccc32)n1)c1ccccc1
InChIInChI=1S/C25H21N7O2/c1-16(17-5-3-2-4-6-17)29-25-27-12-11-24(30-25)31-15-28-21-13-18(8-10-22(21)31)19-7-9-20(26)23(14-19)32(33)34/h2-16H,26H2,1H3,(H,27,29,30)
InChIKeyHATBNQGCYCRDNO-UHFFFAOYSA-N
XLogP5.15
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 18375995) is 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is CC(Nc1nccc(-n2cnc3cc(-c4ccc(N)c([N+](=O)[O-])c4)ccc32)n1)c1ccccc1.
What is the InChIKey of 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is HATBNQGCYCRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-16(17-5-3-2-4-6-17)29-25-27-12-11-24(30-25)31-15-28-21-13-18(8-10-22(21)31)19-7-9-20(26)23(14-19)32(33)34/h2-16H,26H2,1H3,(H,27,29,30).
What are the key properties of 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 451.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-3-nitrophenyl)benzimidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 18375995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).