2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine

C25H16BrN7O2 — CID 50907916

IUPAC2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
SMILESO=[N+]([O-])c1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1
InChIInChI=1S/C25H16BrN7O2/c26-17-8-6-15(7-9-17)22-24(28-18-4-2-1-3-5-18)32-14-16(13-27-25(32)31-22)23-29-20-11-10-19(33(34)35)12-21(20)30-23/h1-14,28H,(H,29,30)
InChIKeyGBDCVGCTQPFXBM-UHFFFAOYSA-N
MW526.35 g/mol
LogP6.35
Rot. Bonds5

About 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine

2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine (PubChem CID 50907916) has the molecular formula C25H16BrN7O2 and a molecular weight of 526.35 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
PubChem CID50907916
Molecular FormulaC25H16BrN7O2
Molecular Weight526.35 g/mol
Exact Mass525.05
IUPAC Name2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
SMILESO=[N+]([O-])c1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1
InChIInChI=1S/C25H16BrN7O2/c26-17-8-6-15(7-9-17)22-24(28-18-4-2-1-3-5-18)32-14-16(13-27-25(32)31-22)23-29-20-11-10-19(33(34)35)12-21(20)30-23/h1-14,28H,(H,29,30)
InChIKeyGBDCVGCTQPFXBM-UHFFFAOYSA-N
XLogP6.35
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 56.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
The IUPAC name of 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine (CID 50907916) is 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine.
What is the SMILES notation for 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
The canonical SMILES for 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine is O=[N+]([O-])c1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1.
What is the InChIKey of 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
The InChIKey is GBDCVGCTQPFXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN7O2/c26-17-8-6-15(7-9-17)22-24(28-18-4-2-1-3-5-18)32-14-16(13-27-25(32)31-22)23-29-20-11-10-19(33(34)35)12-21(20)30-23/h1-14,28H,(H,29,30).
What are the key properties of 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine has a molecular weight of 526.35 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-(6-nitro-1H-benzimidazol-2-yl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine is sourced from PubChem (CID 50907916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).