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

C18H20N2O5 — CID 660004

IUPACmethyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C18H20N2O5/c1-5-13-16(18(21)24-4)15(12(9-19)17(20)25-13)11-8-10(22-2)6-7-14(11)23-3/h6-8,15H,5,20H2,1-4H3
InChIKeyPNCLBVVAKLFMRH-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.35
Rot. Bonds5

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

methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 660004) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
PubChem CID660004
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1
InChIInChI=1S/C18H20N2O5/c1-5-13-16(18(21)24-4)15(12(9-19)17(20)25-13)11-8-10(22-2)6-7-14(11)23-3/h6-8,15H,5,20H2,1-4H3
InChIKeyPNCLBVVAKLFMRH-UHFFFAOYSA-N
XLogP2.35
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate (CID 660004) is methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)C(c2cc(OC)ccc2OC)C(C#N)=C(N)O1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is PNCLBVVAKLFMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-5-13-16(18(21)24-4)15(12(9-19)17(20)25-13)11-8-10(22-2)6-7-14(11)23-3/h6-8,15H,5,20H2,1-4H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.35, 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-4-(2,5-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 660004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).