methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate

C21H16N2O4 — CID 45490378

IUPACmethyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C21H16N2O4/c1-26-21(25)18(24)17-16(13-8-4-2-5-9-13)15(12-22)20(23)27-19(17)14-10-6-3-7-11-14/h2-11,16H,23H2,1H3
InChIKeyXBKSHKYODKRLSU-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate

methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate (PubChem CID 45490378) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate
PubChem CID45490378
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Namemethyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C21H16N2O4/c1-26-21(25)18(24)17-16(13-8-4-2-5-9-13)15(12-22)20(23)27-19(17)14-10-6-3-7-11-14/h2-11,16H,23H2,1H3
InChIKeyXBKSHKYODKRLSU-UHFFFAOYSA-N
XLogP2.65
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-amino-5-benzoyl-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 2140571
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
acetonitrile;(4S)-2-amino-5-benzoyl-6-methyl-4-phenyl-4H-pyran-3-carbonitrile
CID 139060015
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
2-amino-4,5,6-triphenyl-4H-pyran-3-carbonitrile
CID 12957265
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
2-amino-5-benzoyl-4-(3-fluorophenyl)-6-phenyl-4H-pyran-3-carbonitrile
CID 5032104
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 40613875
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate (CID 45490378) is methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate is COC(=O)C(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate?
The InChIKey is XBKSHKYODKRLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-26-21(25)18(24)17-16(13-8-4-2-5-9-13)15(12-22)20(23)27-19(17)14-10-6-3-7-11-14/h2-11,16H,23H2,1H3.
What are the key properties of methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate?
methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate has a molecular weight of 360.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-5-cyano-2,4-diphenyl-4H-pyran-3-yl)-2-oxoacetate is sourced from PubChem (CID 45490378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).