1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone

C18H17N5O — CID 145002617

IUPAC1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone
SMILES[H]/N=C/c1ccc(-c2cccc(C(C)=O)n2)cc1Nc1cn(C)cn1
InChIInChI=1S/C18H17N5O/c1-12(24)15-4-3-5-16(21-15)13-6-7-14(9-19)17(8-13)22-18-10-23(2)11-20-18/h3-11,19,22H,1-2H3/b19-9+
InChIKeyBHIVBKXUBJMUIE-DJKKODMXSA-N
MW319.37 g/mol
LogP3.43
Rot. Bonds5

About 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone

1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone (PubChem CID 145002617) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone
PubChem CID145002617
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone
SMILES[H]/N=C/c1ccc(-c2cccc(C(C)=O)n2)cc1Nc1cn(C)cn1
InChIInChI=1S/C18H17N5O/c1-12(24)15-4-3-5-16(21-15)13-6-7-14(9-19)17(8-13)22-18-10-23(2)11-20-18/h3-11,19,22H,1-2H3/b19-9+
InChIKeyBHIVBKXUBJMUIE-DJKKODMXSA-N
XLogP3.43
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone 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 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone (CID 145002617) is 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone is [H]/N=C/c1ccc(-c2cccc(C(C)=O)n2)cc1Nc1cn(C)cn1.
What is the InChIKey of 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone?
The InChIKey is BHIVBKXUBJMUIE-DJKKODMXSA-N. The full InChI is InChI=1S/C18H17N5O/c1-12(24)15-4-3-5-16(21-15)13-6-7-14(9-19)17(8-13)22-18-10-23(2)11-20-18/h3-11,19,22H,1-2H3/b19-9+.
What are the key properties of 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone?
1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone has a molecular weight of 319.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 145002617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).