N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine

C21H14N6O2 — CID 71612201

IUPACN-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C21H14N6O2/c28-27(29)15-4-1-3-13(9-15)14-7-8-18-16(10-14)21(23-12-22-18)25-19-5-2-6-20-17(19)11-24-26-20/h1-12H,(H,24,26)(H,22,23,25)
InChIKeyGBOCYHNQTLBNDS-UHFFFAOYSA-N
MW382.38 g/mol
LogP4.82
Rot. Bonds4

About N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine

N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine (PubChem CID 71612201) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine
PubChem CID71612201
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC NameN-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1
InChIInChI=1S/C21H14N6O2/c28-27(29)15-4-1-3-13(9-15)14-7-8-18-16(10-14)21(23-12-22-18)25-19-5-2-6-20-17(19)11-24-26-20/h1-12H,(H,24,26)(H,22,23,25)
InChIKeyGBOCYHNQTLBNDS-UHFFFAOYSA-N
XLogP4.82
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine?
The IUPAC name of N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine (CID 71612201) is N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine.
What is the SMILES notation for N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine?
The canonical SMILES for N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine is O=[N+]([O-])c1cccc(-c2ccc3ncnc(Nc4cccc5[nH]ncc45)c3c2)c1.
What is the InChIKey of N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine?
The InChIKey is GBOCYHNQTLBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O2/c28-27(29)15-4-1-3-13(9-15)14-7-8-18-16(10-14)21(23-12-22-18)25-19-5-2-6-20-17(19)11-24-26-20/h1-12H,(H,24,26)(H,22,23,25).
What are the key properties of N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine?
N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine has a molecular weight of 382.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 71612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).