Mls000757115

HCID 323487

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Basic information

CAS: 54756-41-1
Standard SMILES: CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccnc1
InChIKey: MYIRWARHQKMZDP-UHFFFAOYSA-N
Molecular formula: C18H20N2O4
Average molar mass: 328.4 g/mol
Monoisotopic mass: 328.14230712

Names & identifiers

Preferred name: Mls000757115
IUPAC: diethyl 2,6-dimethyl-4-pyridin-3-ylpyridine-3,5-dicarboxylate

Names & synonyms

54756-41-1MLS000757115DTXSID60314473RefChem:357118DTXCID60265597Diethyl 2',6'-dimethyl-[3,4'-bipyridine]-3',5'-dicarboxylateNSC283849diethyl 2,6-dimethyl-4-pyridin-3-yl-pyridine-3,5-dicarboxylateCHEMBL1722756HMS2884D03AKOS003008300NSC-283849

Show more names

SMR000528876DS-000622ST51000962Diethyl 2',6'-dimethyl[3,4'-bipyridine]-3',5'-dicarboxylatediethyl 2,6-dimethyl-4-(3-pyridyl)-pyridine-3,5-dicarboxylateDiethyl2',6'-dimethyl-[3,4'-bipyridine]-3',5'-dicarboxylateethyl 5-(ethoxycarbonyl)-2,6-dimethyl-4-(3-pyridyl)pyridine-3-carboxylate

Database identifiers

CAS: 54756-41-1
PubChem CID: 323487
DTXSID: DTXSID60314473
ChEMBL: CHEMBL1722756
Nikkaji: J2.294.159C

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 78.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 413

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