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

C18H20N2O3 — CID 3156236

IUPACmethyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20N2O3/c1-10(2)12-5-7-13(8-6-12)16-14(9-19)17(20)23-11(3)15(16)18(21)22-4/h5-8,10,16H,20H2,1-4H3
InChIKeyYEIJKFUDXKQNNX-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.06
Rot. Bonds3

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

methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate (PubChem CID 3156236) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
PubChem CID3156236
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(C)C)cc1
InChIInChI=1S/C18H20N2O3/c1-10(2)12-5-7-13(8-6-12)16-14(9-19)17(20)23-11(3)15(16)18(21)22-4/h5-8,10,16H,20H2,1-4H3
InChIKeyYEIJKFUDXKQNNX-UHFFFAOYSA-N
XLogP3.06
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate
CID 155801830
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
tert-butyl (4S)-6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2140565
ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390872
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate (CID 3156236) is methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is YEIJKFUDXKQNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10(2)12-5-7-13(8-6-12)16-14(9-19)17(20)23-11(3)15(16)18(21)22-4/h5-8,10,16H,20H2,1-4H3.
What are the key properties of methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 3156236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).