methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate

C14H12Cl2N2O2 — CID 87340773

IUPACmethyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(Cc2ccccc2)c1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-20-14(19)12-10(15)9(11(17)13(16)18-12)7-8-5-3-2-4-6-8/h2-6H,7,17H2,1H3
InChIKeySLVKXPAADPUOLV-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.35
Rot. Bonds3

About methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate

methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate (PubChem CID 87340773) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
PubChem CID87340773
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Namemethyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(Cc2ccccc2)c1Cl
InChIInChI=1S/C14H12Cl2N2O2/c1-20-14(19)12-10(15)9(11(17)13(16)18-12)7-8-5-3-2-4-6-8/h2-6H,7,17H2,1H3
InChIKeySLVKXPAADPUOLV-UHFFFAOYSA-N
XLogP3.35
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-6-chloro-5-phenylpyrazine-2-carboxylate
CID 58870301
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
methyl 3-amino-5-anilino-6-chloropyrazine-2-carboxylate
CID 95561624
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
5-benzyl-6-chloropyrimidine-2,4-diamine
CID 45071766
methyl 4-anilino-3,5,6-trichloropyridine-2-carboxylate
CID 166798314
6-amino-4-benzyl-5-carbamoyl-3-chloropyridine-2-carboxylic acid
CID 68662195
methyl 4-amino-3,6-dichloro-5-iodopyridine-2-carboxylate
CID 90403719
methyl 5-benzyl-1,3-thiazole-4-carboxylate
CID 86069782
methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
CID 87342744
methyl 6-amino-5-chloro-2-(2-fluoro-3-pyridinyl)pyrimidine-4-carboxylate
CID 58291743
benzoyl chloride;methyl 3-amino-5,6-dichloropyrazine-2-carboxylate;methyl 3-benzamido-5,6-dichloropyrazine-2-carboxylate
CID 159381872

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate (CID 87340773) is methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(N)c(Cc2ccccc2)c1Cl.
What is the InChIKey of methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate?
The InChIKey is SLVKXPAADPUOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-20-14(19)12-10(15)9(11(17)13(16)18-12)7-8-5-3-2-4-6-8/h2-6H,7,17H2,1H3.
What are the key properties of methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate?
methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate has a molecular weight of 311.17 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-benzyl-3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 87340773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).