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

C17H16Br2N2O4 — CID 169391117

IUPACethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(C)c(Br)c1O
InChIInChI=1S/C17H16Br2N2O4/c1-4-24-17(23)12-8(3)25-16(21)10(6-20)13(12)9-5-11(18)7(2)14(19)15(9)22/h5,13,22H,4,21H2,1-3H3
InChIKeyDSIHPDRELHWKBN-UHFFFAOYSA-N
MW472.13 g/mol
LogP3.87
Rot. Bonds3

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

ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391117) has the molecular formula C17H16Br2N2O4 and a molecular weight of 472.13 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391117
Molecular FormulaC17H16Br2N2O4
Molecular Weight472.13 g/mol
Exact Mass469.95
IUPAC Nameethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(C)c(Br)c1O
InChIInChI=1S/C17H16Br2N2O4/c1-4-24-17(23)12-8(3)25-16(21)10(6-20)13(12)9-5-11(18)7(2)14(19)15(9)22/h5,13,22H,4,21H2,1-3H3
InChIKeyDSIHPDRELHWKBN-UHFFFAOYSA-N
XLogP3.87
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.13
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-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-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391114
ethyl 6-amino-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390591
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391105
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
ethyl 6-amino-4-(5-tert-butyl-3-chloro-2-hydroxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391135
ethyl 6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2859309
ethyl (4S)-6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1237877
ethyl 6-amino-5-cyano-4-(2-hydroxy-5-methoxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391104
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158
ethyl (4R)-6-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 51389091
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 169391117) is ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(C)c(Br)c1O.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DSIHPDRELHWKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O4/c1-4-24-17(23)12-8(3)25-16(21)10(6-20)13(12)9-5-11(18)7(2)14(19)15(9)22/h5,13,22H,4,21H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 472.13 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(3,5-dibromo-2-hydroxy-4-methylphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).