N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride

C20H17Cl2N5O2 — CID 45261657

IUPACN-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C20H15N5O2.2ClH/c26-25(27)16-8-9-18-17(11-16)20(22-12-14-5-2-1-3-6-14)24-19(23-18)15-7-4-10-21-13-15;;/h1-11,13H,12H2,(H,22,23,24);2*1H
InChIKeyMPUXHYAESINHEP-UHFFFAOYSA-N
MW430.30 g/mol
LogP5.06
Rot. Bonds5

About N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride

N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride (PubChem CID 45261657) has the molecular formula C20H17Cl2N5O2 and a molecular weight of 430.30 g/mol. Its IUPAC name is N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
PubChem CID45261657
Molecular FormulaC20H17Cl2N5O2
Molecular Weight430.30 g/mol
Exact Mass429.08
IUPAC NameN-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C20H15N5O2.2ClH/c26-25(27)16-8-9-18-17(11-16)20(22-12-14-5-2-1-3-6-14)24-19(23-18)15-7-4-10-21-13-15;;/h1-11,13H,12H2,(H,22,23,24);2*1H
InChIKeyMPUXHYAESINHEP-UHFFFAOYSA-N
XLogP5.06
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
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'}

Analyze N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
The IUPAC name of N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride (CID 45261657) is N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride.
What is the SMILES notation for N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
The canonical SMILES for N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1ccc2nc(-c3cccnc3)nc(NCc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
The InChIKey is MPUXHYAESINHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2.2ClH/c26-25(27)16-8-9-18-17(11-16)20(22-12-14-5-2-1-3-6-14)24-19(23-18)15-7-4-10-21-13-15;;/h1-11,13H,12H2,(H,22,23,24);2*1H.
What are the key properties of N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride?
N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride has a molecular weight of 430.30 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-nitro-2-pyridin-3-ylquinazolin-4-amine;dihydrochloride is sourced from PubChem (CID 45261657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).