5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile

C21H18N2O2 — CID 4039124

IUPAC5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C
InChIInChI=1S/C21H18N2O2/c1-13-8-6-7-11-16(13)19-17(12-22)21(23)25-20(18(19)14(2)24)15-9-4-3-5-10-15/h3-11,19H,23H2,1-2H3
InChIKeyLCWFGQXQIBCKSX-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.80
Rot. Bonds3

About 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile

5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile (PubChem CID 4039124) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile
PubChem CID4039124
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C
InChIInChI=1S/C21H18N2O2/c1-13-8-6-7-11-16(13)19-17(12-22)21(23)25-20(18(19)14(2)24)15-9-4-3-5-10-15/h3-11,19H,23H2,1-2H3
InChIKeyLCWFGQXQIBCKSX-UHFFFAOYSA-N
XLogP3.80
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile?
The IUPAC name of 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile (CID 4039124) is 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile is CC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccccc1C.
What is the InChIKey of 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile?
The InChIKey is LCWFGQXQIBCKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-13-8-6-7-11-16(13)19-17(12-22)21(23)25-20(18(19)14(2)24)15-9-4-3-5-10-15/h3-11,19H,23H2,1-2H3.
What are the key properties of 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile?
5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(2-methylphenyl)-6-phenyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 4039124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).