methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate

C17H17N3O2 — CID 2769097

IUPACmethyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C
InChIInChI=1S/C17H17N3O2/c1-12-15(17(21)22-3)9-14(10-18)16(19-12)20(2)11-13-7-5-4-6-8-13/h4-9H,11H2,1-3H3
InChIKeyQUJOKCNAWOGHIM-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.68
Rot. Bonds4

About methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate

methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate (PubChem CID 2769097) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate
PubChem CID2769097
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namemethyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C
InChIInChI=1S/C17H17N3O2/c1-12-15(17(21)22-3)9-14(10-18)16(19-12)20(2)11-13-7-5-4-6-8-13/h4-9H,11H2,1-3H3
InChIKeyQUJOKCNAWOGHIM-UHFFFAOYSA-N
XLogP2.68
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate (CID 2769097) is methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(N(C)Cc2ccccc2)nc1C.
What is the InChIKey of methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate?
The InChIKey is QUJOKCNAWOGHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-15(17(21)22-3)9-14(10-18)16(19-12)20(2)11-13-7-5-4-6-8-13/h4-9H,11H2,1-3H3.
What are the key properties of methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate?
methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[benzyl(methyl)amino]-5-cyano-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 2769097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).