methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate

C19H20N4O2 — CID 133460213

IUPACmethyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2cc(C)nc(C)c2C#N)nc1C1CC1
InChIInChI=1S/C19H20N4O2/c1-11-8-17(16(9-20)12(2)22-11)21-10-14-6-7-15(19(24)25-3)18(23-14)13-4-5-13/h6-8,13H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyGSOOLLMVTNOKAN-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.24
Rot. Bonds5

About methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate

methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 133460213) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID133460213
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Namemethyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2cc(C)nc(C)c2C#N)nc1C1CC1
InChIInChI=1S/C19H20N4O2/c1-11-8-17(16(9-20)12(2)22-11)21-10-14-6-7-15(19(24)25-3)18(23-14)13-4-5-13/h6-8,13H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyGSOOLLMVTNOKAN-UHFFFAOYSA-N
XLogP3.24
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate (CID 133460213) is methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate is COC(=O)c1ccc(CNc2cc(C)nc(C)c2C#N)nc1C1CC1.
What is the InChIKey of methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is GSOOLLMVTNOKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-11-8-17(16(9-20)12(2)22-11)21-10-14-6-7-15(19(24)25-3)18(23-14)13-4-5-13/h6-8,13H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 336.40 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 133460213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).