methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

C22H20Cl3N3O5 — CID 155368625

IUPACmethyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1NCc1ccc(OC)cc1
InChIInChI=1S/C15H15ClN2O3.C7H5Cl2NO2/c1-20-11-5-3-10(4-6-11)8-17-13-7-14(16)18-9-12(13)15(19)21-2;1-12-7(11)4-3-10-6(9)2-5(4)8/h3-7,9H,8H2,1-2H3,(H,17,18);2-3H,1H3
InChIKeyMKAHMTLSQHXGSD-UHFFFAOYSA-N
MW512.78 g/mol
LogP5.32
Rot. Bonds6

About methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 155368625) has the molecular formula C22H20Cl3N3O5 and a molecular weight of 512.78 g/mol. Its IUPAC name is methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
PubChem CID155368625
Molecular FormulaC22H20Cl3N3O5
Molecular Weight512.78 g/mol
Exact Mass511.05
IUPAC Namemethyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1NCc1ccc(OC)cc1
InChIInChI=1S/C15H15ClN2O3.C7H5Cl2NO2/c1-20-11-5-3-10(4-6-11)8-17-13-7-14(16)18-9-12(13)15(19)21-2;1-12-7(11)4-3-10-6(9)2-5(4)8/h3-7,9H,8H2,1-2H3,(H,17,18);2-3H,1H3
InChIKeyMKAHMTLSQHXGSD-UHFFFAOYSA-N
XLogP5.32
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (CID 155368625) is methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1NCc1ccc(OC)cc1.
What is the InChIKey of methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is MKAHMTLSQHXGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3.C7H5Cl2NO2/c1-20-11-5-3-10(4-6-11)8-17-13-7-14(16)18-9-12(13)15(19)21-2;1-12-7(11)4-3-10-6(9)2-5(4)8/h3-7,9H,8H2,1-2H3,(H,17,18);2-3H,1H3.
What are the key properties of methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 512.78 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 155368625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).