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

C16H16N2O4 — CID 5132156

IUPACethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(O)c1
InChIInChI=1S/C16H16N2O4/c1-3-21-16(20)13-9(2)22-15(18)12(8-17)14(13)10-5-4-6-11(19)7-10/h4-7,14,19H,3,18H2,1-2H3
InChIKeyMYKDSCSTFOVSPC-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.04
Rot. Bonds3

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

ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 5132156) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID5132156
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(O)c1
InChIInChI=1S/C16H16N2O4/c1-3-21-16(20)13-9(2)22-15(18)12(8-17)14(13)10-5-4-6-11(19)7-10/h4-7,14,19H,3,18H2,1-2H3
InChIKeyMYKDSCSTFOVSPC-UHFFFAOYSA-N
XLogP2.04
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(3-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 1035646
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethylsulfonyl)phenyl]-4H-pyran-3-carboxylate
CID 169392472
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-4-[3-[(2-cyanophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390911
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390839

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 5132156) is ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(O)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MYKDSCSTFOVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-3-21-16(20)13-9(2)22-15(18)12(8-17)14(13)10-5-4-6-11(19)7-10/h4-7,14,19H,3,18H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 2.04, 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-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).