2-pyridin-4-yl-1,3-benzoxazol-4-amine

C12H9N3O — CID 79022529

IUPAC2-pyridin-4-yl-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3ccncc3)nc12
InChIInChI=1S/C12H9N3O/c13-9-2-1-3-10-11(9)15-12(16-10)8-4-6-14-7-5-8/h1-7H,13H2
InChIKeyYMGWLLCUUOOFHP-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.47
Rot. Bonds1

About 2-pyridin-4-yl-1,3-benzoxazol-4-amine

2-pyridin-4-yl-1,3-benzoxazol-4-amine (PubChem CID 79022529) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-pyridin-4-yl-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-pyridin-4-yl-1,3-benzoxazol-4-amine
PubChem CID79022529
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-pyridin-4-yl-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(-c3ccncc3)nc12
InChIInChI=1S/C12H9N3O/c13-9-2-1-3-10-11(9)15-12(16-10)8-4-6-14-7-5-8/h1-7H,13H2
InChIKeyYMGWLLCUUOOFHP-UHFFFAOYSA-N
XLogP2.47
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-pyridin-4-yl-1,3-benzoxazol-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-Pyridyl)benzoxazole
CID 16803
N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 921484
2-(4-Aminophenyl)-1,3-benzoxazol-6-amine
CID 542899
N-(2-Pyridin-3-yl-benzooxazol-5-yl)-nicotinamide
CID 646942
2-Phenyl-N-(2-pyridin-4-yl-benzooxazol-5-yl)-acetamide
CID 649646
N-(2-phenyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 650941
N-[2-(pyridin-3-yl)-1,3-benzoxazol-5-yl]pentanamide
CID 665180
example 184 [WO2014186035]
CID 86280679
N-[3-(1,3-benzoxazol-2-yl)phenyl]pyridine-3-carboxamide
CID 776012
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]butanamide
CID 1259054
2-[2-(2-Pyridinyl)-1,3-benzoxazol-5-yl]acetic acid
CID 1478216
(2E)-2-(1,3-benzoxazol-2-yl)-3-(pyridin-4-yl)prop-2-enenitrile
CID 5927487

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1,3-benzoxazol-4-amine?
The IUPAC name of 2-pyridin-4-yl-1,3-benzoxazol-4-amine (CID 79022529) is 2-pyridin-4-yl-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-pyridin-4-yl-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-pyridin-4-yl-1,3-benzoxazol-4-amine is Nc1cccc2oc(-c3ccncc3)nc12.
What is the InChIKey of 2-pyridin-4-yl-1,3-benzoxazol-4-amine?
The InChIKey is YMGWLLCUUOOFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-9-2-1-3-10-11(9)15-12(16-10)8-4-6-14-7-5-8/h1-7H,13H2.
What are the key properties of 2-pyridin-4-yl-1,3-benzoxazol-4-amine?
2-pyridin-4-yl-1,3-benzoxazol-4-amine has a molecular weight of 211.22 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79022529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).