N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine

C21H16N4O2 — CID 2927831

IUPACN-benzyl-2-(3-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C21H16N4O2/c26-25(27)17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(24-20)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23,24)
InChIKeyBPHLUJMJQBCHJQ-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.82
Rot. Bonds5

About N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine

N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine (PubChem CID 2927831) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(3-nitrophenyl)quinazolin-4-amine
PubChem CID2927831
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC NameN-benzyl-2-(3-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIInChI=1S/C21H16N4O2/c26-25(27)17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(24-20)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23,24)
InChIKeyBPHLUJMJQBCHJQ-UHFFFAOYSA-N
XLogP4.82
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?
The IUPAC name of N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine (CID 2927831) is N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine is O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1.
What is the InChIKey of N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?
The InChIKey is BPHLUJMJQBCHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-25(27)17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(24-20)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23,24).
What are the key properties of N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?
N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine has a molecular weight of 356.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 2927831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).