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

C18H20N2O3 — CID 155801830

IUPACmethyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C(C)C)OC(N)=C(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-10(2)16-15(18(21)22-4)14(13(9-19)17(20)23-16)12-7-5-11(3)6-8-12/h5-8,10,14H,20H2,1-4H3
InChIKeyPLVYQGXQIIXGJK-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.89
Rot. Bonds3

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

methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate (PubChem CID 155801830) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate
PubChem CID155801830
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Namemethyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C(C)C)OC(N)=C(C#N)C1c1ccc(C)cc1
InChIInChI=1S/C18H20N2O3/c1-10(2)16-15(18(21)22-4)14(13(9-19)17(20)23-16)12-7-5-11(3)6-8-12/h5-8,10,14H,20H2,1-4H3
InChIKeyPLVYQGXQIIXGJK-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
tert-butyl 6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3154859
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate (CID 155801830) is methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate is COC(=O)C1=C(C(C)C)OC(N)=C(C#N)C1c1ccc(C)cc1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate?
The InChIKey is PLVYQGXQIIXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10(2)16-15(18(21)22-4)14(13(9-19)17(20)23-16)12-7-5-11(3)6-8-12/h5-8,10,14H,20H2,1-4H3.
What are the key properties of methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.89, 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-4-(4-methylphenyl)-2-propan-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 155801830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).