methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate

C16H15N3O2 — CID 1471725

IUPACmethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C
InChIInChI=1S/C16H15N3O2/c1-11-14(16(20)21-2)8-13(9-17)15(19-11)18-10-12-6-4-3-5-7-12/h3-8H,10H2,1-2H3,(H,18,19)
InChIKeyHOXKHXCNTUCEEQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.66
Rot. Bonds4

About methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate

methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 1471725) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID1471725
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Namemethyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C
InChIInChI=1S/C16H15N3O2/c1-11-14(16(20)21-2)8-13(9-17)15(19-11)18-10-12-6-4-3-5-7-12/h3-8H,10H2,1-2H3,(H,18,19)
InChIKeyHOXKHXCNTUCEEQ-UHFFFAOYSA-N
XLogP2.66
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate (CID 1471725) is methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(NCc2ccccc2)nc1C.
What is the InChIKey of methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is HOXKHXCNTUCEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-14(16(20)21-2)8-13(9-17)15(19-11)18-10-12-6-4-3-5-7-12/h3-8H,10H2,1-2H3,(H,18,19).
What are the key properties of methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate?
methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzylamino)-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 1471725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).