methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate

C18H20N2O6 — CID 660133

IUPACmethyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H20N2O6/c1-9-13(18(21)25-5)14(11(8-19)17(20)26-9)10-6-7-12(22-2)16(24-4)15(10)23-3/h6-7,14H,20H2,1-5H3
InChIKeyDCDFOMMVBREIBL-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.97
Rot. Bonds5

About methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 660133) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID660133
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C18H20N2O6/c1-9-13(18(21)25-5)14(11(8-19)17(20)26-9)10-6-7-12(22-2)16(24-4)15(10)23-3/h6-7,14H,20H2,1-5H3
InChIKeyDCDFOMMVBREIBL-UHFFFAOYSA-N
XLogP1.97
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Related Compounds

4-Cyano-2-methoxyphenyl 3-(2-methoxyphenyl)propanoate
CID 24687981
Allyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 534382
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 646737
ethyl 6-amino-5-cyano-2-(2-ethoxy-2-oxoethyl)-4-(2,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 658544
Dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1039431
2-amino-7,7-dimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828669
2-amino-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828670
2-Amino-4-(2,3-dimethoxyphenyl)-7-methoxy-4H-chromen-3-YL cyanide
CID 78738043
2-amino-4-(3,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 91972340
2-amino-7-methoxy-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 10109587
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2837577
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2828654

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate (CID 660133) is methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1OC.
What is the InChIKey of methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is DCDFOMMVBREIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-9-13(18(21)25-5)14(11(8-19)17(20)26-9)10-6-7-12(22-2)16(24-4)15(10)23-3/h6-7,14H,20H2,1-5H3.
What are the key properties of methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-methyl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).