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

C16H16N2O2 — CID 7831972

IUPAC(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C16H16N2O2/c1-9-5-4-6-12(7-9)15-13(8-17)16(18)20-11(3)14(15)10(2)19/h4-7,15H,18H2,1-3H3/t15-/m0/s1
InChIKeyYADMZPZZTKSSLQ-HNNXBMFYSA-N
MW268.32 g/mol
LogP2.67
Rot. Bonds2

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

(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile (PubChem CID 7831972) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
PubChem CID7831972
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C16H16N2O2/c1-9-5-4-6-12(7-9)15-13(8-17)16(18)20-11(3)14(15)10(2)19/h4-7,15H,18H2,1-3H3/t15-/m0/s1
InChIKeyYADMZPZZTKSSLQ-HNNXBMFYSA-N
XLogP2.67
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
6-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)pyridine-2-carbonitrile
CID 135297049
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
CID 169391270

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile (CID 7831972) is (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(C)c1.
What is the InChIKey of (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile?
The InChIKey is YADMZPZZTKSSLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-9-5-4-6-12(7-9)15-13(8-17)16(18)20-11(3)14(15)10(2)19/h4-7,15H,18H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile?
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile is sourced from PubChem (CID 7831972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).