5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile

C16H16N2O3 — CID 2769622

IUPAC5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc1
InChIInChI=1S/C16H16N2O3/c1-9(19)14-10(2)21-16(18)13(8-17)15(14)11-4-6-12(20-3)7-5-11/h4-7,15H,18H2,1-3H3
InChIKeyOGWHNVROOPHRTF-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.37
Rot. Bonds3

About 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile

5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 2769622) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID2769622
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc1
InChIInChI=1S/C16H16N2O3/c1-9(19)14-10(2)21-16(18)13(8-17)15(14)11-4-6-12(20-3)7-5-11/h4-7,15H,18H2,1-3H3
InChIKeyOGWHNVROOPHRTF-UHFFFAOYSA-N
XLogP2.37
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile (CID 2769622) is 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc1.
What is the InChIKey of 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is OGWHNVROOPHRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9(19)14-10(2)21-16(18)13(8-17)15(14)11-4-6-12(20-3)7-5-11/h4-7,15H,18H2,1-3H3.
What are the key properties of 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 2769622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).