methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate

C14H18Cl2N2O2 — CID 87342531

IUPACmethyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(CC2CCCCC2)c1Cl
InChIInChI=1S/C14H18Cl2N2O2/c1-20-14(19)12-10(15)9(11(17)13(16)18-12)7-8-5-3-2-4-6-8/h8H,2-7,17H2,1H3
InChIKeySVFIOBGSEIQMAG-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.88
Rot. Bonds3

About methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate

methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate (PubChem CID 87342531) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
PubChem CID87342531
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Namemethyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(CC2CCCCC2)c1Cl
InChIInChI=1S/C14H18Cl2N2O2/c1-20-14(19)12-10(15)9(11(17)13(16)18-12)7-8-5-3-2-4-6-8/h8H,2-7,17H2,1H3
InChIKeySVFIOBGSEIQMAG-UHFFFAOYSA-N
XLogP3.88
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate (CID 87342531) is methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate is COC(=O)c1nc(Cl)c(N)c(CC2CCCCC2)c1Cl.
What is the InChIKey of methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
The InChIKey is SVFIOBGSEIQMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c1-20-14(19)12-10(15)9(11(17)13(16)18-12)7-8-5-3-2-4-6-8/h8H,2-7,17H2,1H3.
What are the key properties of methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3,6-dichloro-4-(cyclohexylmethyl)pyridine-2-carboxylate is sourced from PubChem (CID 87342531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).