ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C19H17ClN4O3 — CID 169390987

IUPACethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-3-26-19(25)16-11(2)27-18(22)13(9-21)17(16)12-4-5-15(14(20)8-12)24-7-6-23-10-24/h4-8,10,17H,3,22H2,1-2H3
InChIKeyDUUOSSXVPMEFPJ-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.17
Rot. Bonds4

About ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390987) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390987
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Nameethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2)c(Cl)c1
InChIInChI=1S/C19H17ClN4O3/c1-3-26-19(25)16-11(2)27-18(22)13(9-21)17(16)12-4-5-15(14(20)8-12)24-7-6-23-10-24/h4-8,10,17H,3,22H2,1-2H3
InChIKeyDUUOSSXVPMEFPJ-UHFFFAOYSA-N
XLogP3.17
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-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 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
2-amino-4-(3,4-dichlorophenyl)-6-methyl-5-propanoyl-4H-pyran-3-carbonitrile
CID 3489453
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
CID 169392682
ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
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-pyrimidin-4-ylphenyl)-4H-pyran-3-carboxylate
CID 169392401
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
CID 169391909
ethyl (4R)-6-amino-5-cyano-4-(2,6-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 985604

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390987) is ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-n2ccnc2)c(Cl)c1.
What is the InChIKey of ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DUUOSSXVPMEFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-3-26-19(25)16-11(2)27-18(22)13(9-21)17(16)12-4-5-15(14(20)8-12)24-7-6-23-10-24/h4-8,10,17H,3,22H2,1-2H3.
What are the key properties of ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(3-chloro-4-imidazol-1-ylphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).