methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate

C14H18BrClN2O2 — CID 87342744

IUPACmethyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(CC2CCCCC2)c1Br
InChIInChI=1S/C14H18BrClN2O2/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
InChIKeyZSFKSUGBMNSTRY-UHFFFAOYSA-N
MW361.67 g/mol
LogP3.99
Rot. Bonds3

About methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate

methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate (PubChem CID 87342744) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
PubChem CID87342744
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Namemethyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(N)c(CC2CCCCC2)c1Br
InChIInChI=1S/C14H18BrClN2O2/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
InChIKeyZSFKSUGBMNSTRY-UHFFFAOYSA-N
XLogP3.99
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 53.99
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-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate (CID 87342744) is methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate is COC(=O)c1nc(Cl)c(N)c(CC2CCCCC2)c1Br.
What is the InChIKey of methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
The InChIKey is ZSFKSUGBMNSTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/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-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate?
methyl 5-amino-3-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate has a molecular weight of 361.67 g/mol, XLogP of 3.99, 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-bromo-6-chloro-4-(cyclohexylmethyl)pyridine-2-carboxylate is sourced from PubChem (CID 87342744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).