N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine

C21H14BrN5 — CID 118709814

IUPACN-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine
SMILESBrc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIInChI=1S/C21H14BrN5/c22-14-7-5-13(6-8-14)20-26-18-10-9-15(11-19(18)27-20)25-21-16-3-1-2-4-17(16)23-12-24-21/h1-12H,(H,26,27)(H,23,24,25)
InChIKeyIABQJUAIUTYRSV-UHFFFAOYSA-N
MW416.28 g/mol
LogP5.68
Rot. Bonds3

About N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine

N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine (PubChem CID 118709814) has the molecular formula C21H14BrN5 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine
PubChem CID118709814
Molecular FormulaC21H14BrN5
Molecular Weight416.28 g/mol
Exact Mass415.04
IUPAC NameN-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine
SMILESBrc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1
InChIInChI=1S/C21H14BrN5/c22-14-7-5-13(6-8-14)20-26-18-10-9-15(11-19(18)27-20)25-21-16-3-1-2-4-17(16)23-12-24-21/h1-12H,(H,26,27)(H,23,24,25)
InChIKeyIABQJUAIUTYRSV-UHFFFAOYSA-N
XLogP5.68
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.28
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine?
The IUPAC name of N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine (CID 118709814) is N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine?
The canonical SMILES for N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine is Brc1ccc(-c2nc3ccc(Nc4ncnc5ccccc45)cc3[nH]2)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine?
The InChIKey is IABQJUAIUTYRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5/c22-14-7-5-13(6-8-14)20-26-18-10-9-15(11-19(18)27-20)25-21-16-3-1-2-4-17(16)23-12-24-21/h1-12H,(H,26,27)(H,23,24,25).
What are the key properties of N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine?
N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine has a molecular weight of 416.28 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-3H-benzimidazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 118709814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).