ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate

C20H18N4O3 — CID 169392401

IUPACethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccncn2)cc1
InChIInChI=1S/C20H18N4O3/c1-3-26-20(25)17-12(2)27-19(22)15(10-21)18(17)14-6-4-13(5-7-14)16-8-9-23-11-24-16/h4-9,11,18H,3,22H2,1-2H3
InChIKeyMTNWEVLFIZJFPU-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.79
Rot. Bonds4

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

ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate (PubChem CID 169392401) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
PubChem CID169392401
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccncn2)cc1
InChIInChI=1S/C20H18N4O3/c1-3-26-20(25)17-12(2)27-19(22)15(10-21)18(17)14-6-4-13(5-7-14)16-8-9-23-11-24-16/h4-9,11,18H,3,22H2,1-2H3
InChIKeyMTNWEVLFIZJFPU-UHFFFAOYSA-N
XLogP2.79
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-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

Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-2-methyl-4-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
CID 169391004
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate (CID 169392401) is ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccncn2)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is MTNWEVLFIZJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-26-20(25)17-12(2)27-19(22)15(10-21)18(17)14-6-4-13(5-7-14)16-8-9-23-11-24-16/h4-9,11,18H,3,22H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-(4-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).