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

C17H18N2O4 — CID 2892957

IUPACmethyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OC
InChIInChI=1S/C17H18N2O4/c1-4-22-13-8-6-5-7-11(13)15-12(9-18)16(19)23-10(2)14(15)17(20)21-3/h5-8,15H,4,19H2,1-3H3
InChIKeyMLOABMRKDMDLAO-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.34
Rot. Bonds4

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

methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2892957) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2892957
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OC
InChIInChI=1S/C17H18N2O4/c1-4-22-13-8-6-5-7-11(13)15-12(9-18)16(19)23-10(2)14(15)17(20)21-3/h5-8,15H,4,19H2,1-3H3
InChIKeyMLOABMRKDMDLAO-UHFFFAOYSA-N
XLogP2.34
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090
methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 1036495
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
methyl (4R)-6-amino-4-[2-(2-chlorobenzoyl)oxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 92848298
methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1036497
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 2892957) is methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOc1ccccc1C1C(C#N)=C(N)OC(C)=C1C(=O)OC.
What is the InChIKey of methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MLOABMRKDMDLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-4-22-13-8-6-5-7-11(13)15-12(9-18)16(19)23-10(2)14(15)17(20)21-3/h5-8,15H,4,19H2,1-3H3.
What are the key properties of methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2892957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).