methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate

C22H21N3O4 — CID 53382820

IUPACmethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O4/c1-27-16-8-4-14(5-9-16)20-18(12-23)21(24)25(13-19(20)22(26)29-3)15-6-10-17(28-2)11-7-15/h4-11,13,20H,24H2,1-3H3
InChIKeyXVUKXNHXPUVNFN-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.06
Rot. Bonds5

About methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate

methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382820) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382820
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O4/c1-27-16-8-4-14(5-9-16)20-18(12-23)21(24)25(13-19(20)22(26)29-3)15-6-10-17(28-2)11-7-15/h4-11,13,20H,24H2,1-3H3
InChIKeyXVUKXNHXPUVNFN-UHFFFAOYSA-N
XLogP3.06
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate (CID 53382820) is methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc(OC)cc2)C(N)=C(C#N)C1c1ccc(OC)cc1.
What is the InChIKey of methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is XVUKXNHXPUVNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-27-16-8-4-14(5-9-16)20-18(12-23)21(24)25(13-19(20)22(26)29-3)15-6-10-17(28-2)11-7-15/h4-11,13,20H,24H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).