ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate

C22H20N4O4 — CID 1486818

IUPACethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(=O)n(N)c1N
InChIInChI=1S/C22H20N4O4/c1-2-29-22(28)19-18(17(12-23)21(27)26(25)20(19)24)15-8-10-16(11-9-15)30-13-14-6-4-3-5-7-14/h3-11H,2,13,24-25H2,1H3
InChIKeyPOLSNWZUYNPBBZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.44
Rot. Bonds6

About ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate

ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate (PubChem CID 1486818) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
PubChem CID1486818
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Nameethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(=O)n(N)c1N
InChIInChI=1S/C22H20N4O4/c1-2-29-22(28)19-18(17(12-23)21(27)26(25)20(19)24)15-8-10-16(11-9-15)30-13-14-6-4-3-5-7-14/h3-11H,2,13,24-25H2,1H3
InChIKeyPOLSNWZUYNPBBZ-UHFFFAOYSA-N
XLogP2.44
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
2-amino-6-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393056
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934
2-amino-5,6-dimethyl-4-(4-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 4633632
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 69056036
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 5-(4-cyanophenoxy)-3-(4-phenylmethoxyphenyl)-1,2,4-triazine-6-carboxylate
CID 71228351

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate (CID 1486818) is ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c(=O)n(N)c1N.
What is the InChIKey of ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate?
The InChIKey is POLSNWZUYNPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-2-29-22(28)19-18(17(12-23)21(27)26(25)20(19)24)15-8-10-16(11-9-15)30-13-14-6-4-3-5-7-14/h3-11H,2,13,24-25H2,1H3.
What are the key properties of ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate?
ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate is sourced from PubChem (CID 1486818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).