methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate

C21H18N4O3 — CID 145002388

IUPACmethyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate
SMILES[H]/N=C/c1ccc(-c2cccc(C(C)=O)n2)cc1Nc1cccc(C(=O)OC)n1
InChIInChI=1S/C21H18N4O3/c1-13(26)16-5-3-6-17(23-16)14-9-10-15(12-22)19(11-14)25-20-8-4-7-18(24-20)21(27)28-2/h3-12,22H,1-2H3,(H,24,25)/b22-12+
InChIKeyDTONIEOIWIVDPL-WSDLNYQXSA-N
MW374.40 g/mol
LogP3.87
Rot. Bonds6

About methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate

methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate (PubChem CID 145002388) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate
PubChem CID145002388
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Namemethyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate
SMILES[H]/N=C/c1ccc(-c2cccc(C(C)=O)n2)cc1Nc1cccc(C(=O)OC)n1
InChIInChI=1S/C21H18N4O3/c1-13(26)16-5-3-6-17(23-16)14-9-10-15(12-22)19(11-14)25-20-8-4-7-18(24-20)21(27)28-2/h3-12,22H,1-2H3,(H,24,25)/b22-12+
InChIKeyDTONIEOIWIVDPL-WSDLNYQXSA-N
XLogP3.87
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate with MolForge

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Related Compounds

1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone
CID 145002617
(NZ)-N-[1-[6-[4-methanimidoyl-3-[(1-methylpyrazol-3-yl)amino]phenyl]-2-pyridinyl]ethylidene]hydroxylamine
CID 145002618
1-[6-[4-methanimidoyl-3-[(6-methyl-2-pyridinyl)amino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]ethanone
CID 145002592
N-[5-[6-(1-aminoethyl)-2-pyridinyl]-2-methanimidoylphenyl]-6-methylpyridin-2-amine
CID 145002545
methyl 6-acetylpyridine-2-carboxylate
CID 11412711
methyl 6-(4-ethenyl-3-ethylphenyl)pyridine-2-carboxylate
CID 22930998
methyl 6-pyridin-4-ylpyridine-2-carboxylate
CID 46317482
1-[6-(4-tert-butylphenyl)-2-pyridinyl]ethanone
CID 118588185
methyl 6-(5-carbamoyl-2-methylanilino)pyridine-2-carboxylate
CID 170511051
methyl 6-(2-fluoro-5-prop-1-enylphenyl)pyridine-2-carboxylate
CID 67130742
methyl 6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylate
CID 66666760
methyl 6-[(3,6-dioxocyclohexa-1,4-dien-1-yl)amino]pyridine-2-carboxylate
CID 118705751

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate (CID 145002388) is methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate is [H]/N=C/c1ccc(-c2cccc(C(C)=O)n2)cc1Nc1cccc(C(=O)OC)n1.
What is the InChIKey of methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate?
The InChIKey is DTONIEOIWIVDPL-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-13(26)16-5-3-6-17(23-16)14-9-10-15(12-22)19(11-14)25-20-8-4-7-18(24-20)21(27)28-2/h3-12,22H,1-2H3,(H,24,25)/b22-12+.
What are the key properties of methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate?
methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(6-acetyl-2-pyridinyl)-2-methanimidoylanilino]pyridine-2-carboxylate is sourced from PubChem (CID 145002388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).