methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate

C14H14ClN3O2 — CID 88940219

IUPACmethyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(N)cc(Cl)nc1Nc1cccc(C)c1
InChIInChI=1S/C14H14ClN3O2/c1-8-4-3-5-9(6-8)17-13-12(14(19)20-2)10(16)7-11(15)18-13/h3-7H,1-2H3,(H3,16,17,18)
InChIKeyXAEPSUQOHOKKCM-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate

methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate (PubChem CID 88940219) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
PubChem CID88940219
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Namemethyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
SMILESCOC(=O)c1c(N)cc(Cl)nc1Nc1cccc(C)c1
InChIInChI=1S/C14H14ClN3O2/c1-8-4-3-5-9(6-8)17-13-12(14(19)20-2)10(16)7-11(15)18-13/h3-7H,1-2H3,(H3,16,17,18)
InChIKeyXAEPSUQOHOKKCM-UHFFFAOYSA-N
XLogP3.16
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate?
The IUPAC name of methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate (CID 88940219) is methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate is COC(=O)c1c(N)cc(Cl)nc1Nc1cccc(C)c1.
What is the InChIKey of methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate?
The InChIKey is XAEPSUQOHOKKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-8-4-3-5-9(6-8)17-13-12(14(19)20-2)10(16)7-11(15)18-13/h3-7H,1-2H3,(H3,16,17,18).
What are the key properties of methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate?
methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate has a molecular weight of 291.74 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate is sourced from PubChem (CID 88940219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).