ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate

C19H18N4O3 — CID 169392761

IUPACethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1-c1ncc[nH]1
InChIInChI=1S/C19H18N4O3/c1-3-25-19(24)15-11(2)26-17(21)14(10-20)16(15)12-6-4-5-7-13(12)18-22-8-9-23-18/h4-9,16H,3,21H2,1-2H3,(H,22,23)
InChIKeyHYBCYTULMVMUPY-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.72
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169392761) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169392761
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Nameethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1-c1ncc[nH]1
InChIInChI=1S/C19H18N4O3/c1-3-25-19(24)15-11(2)26-17(21)14(10-20)16(15)12-6-4-5-7-13(12)18-22-8-9-23-18/h4-9,16H,3,21H2,1-2H3,(H,22,23)
InChIKeyHYBCYTULMVMUPY-UHFFFAOYSA-N
XLogP2.72
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181
ethyl 6-amino-5-cyano-4-[2-[(dibutylamino)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390887
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-4-(2,6-dimethylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390358

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169392761) is ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1-c1ncc[nH]1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is HYBCYTULMVMUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-3-25-19(24)15-11(2)26-17(21)14(10-20)16(15)12-6-4-5-7-13(12)18-22-8-9-23-18/h4-9,16H,3,21H2,1-2H3,(H,22,23).
What are the key properties of ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 2.72, 4 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-[2-(1H-imidazol-2-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).