methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate

C22H19N3O2 — CID 3470406

IUPACmethyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C)cc3C)nc(N)c2C#N)cc1
InChIInChI=1S/C22H19N3O2/c1-13-4-9-17(14(2)10-13)20-11-18(19(12-23)21(24)25-20)15-5-7-16(8-6-15)22(26)27-3/h4-11H,1-3H3,(H2,24,25)
InChIKeyUGIAYGACEJIOCN-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.27
Rot. Bonds3

About methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate

methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate (PubChem CID 3470406) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate
PubChem CID3470406
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Namemethyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(C)cc3C)nc(N)c2C#N)cc1
InChIInChI=1S/C22H19N3O2/c1-13-4-9-17(14(2)10-13)20-11-18(19(12-23)21(24)25-20)15-5-7-16(8-6-15)22(26)27-3/h4-11H,1-3H3,(H2,24,25)
InChIKeyUGIAYGACEJIOCN-UHFFFAOYSA-N
XLogP4.27
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-amino-3-cyano-6-(2-nitrophenyl)-4-pyridinyl]benzoate
CID 5229288
2-amino-6-(2,4-dimethylphenyl)-4-(4-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 3470401
2-amino-6-(4-bromophenyl)-4-(2,4-dimethylphenyl)pyridine-3-carbonitrile
CID 3396959
2-amino-6-(2,5-dimethylphenyl)-4-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 3506050
2-amino-6-(2,4-dimethylphenyl)-4-(furan-2-yl)pyridine-3-carbonitrile
CID 3480329
4-[2-amino-3-cyano-6-(2,5-dimethylfuran-3-yl)-4-pyridinyl]benzamide
CID 56759193
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
CID 11428974
2-amino-6-(2,5-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 3505771
2-amino-6-(2,4-dimethylphenyl)-4-(2-ethoxyphenyl)pyridine-3-carbonitrile
CID 3464758
2-amino-6-(2-fluorophenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119022
2-amino-4,6-bis(2,5-dimethylphenyl)pyridine-3-carbonitrile
CID 3513608
2-amino-6-(3-methoxyphenyl)-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 5119909

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate (CID 3470406) is methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(-c3ccc(C)cc3C)nc(N)c2C#N)cc1.
What is the InChIKey of methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate?
The InChIKey is UGIAYGACEJIOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-13-4-9-17(14(2)10-13)20-11-18(19(12-23)21(24)25-20)15-5-7-16(8-6-15)22(26)27-3/h4-11H,1-3H3,(H2,24,25).
What are the key properties of methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate?
methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate has a molecular weight of 357.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-cyano-6-(2,4-dimethylphenyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 3470406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).