(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile

C16H16N2O2 — CID 51982546

IUPAC(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@]1(C)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-10(19)14-11(2)20-15(18)13(9-17)16(14,3)12-7-5-4-6-8-12/h4-8H,18H2,1-3H3/t16-/m1/s1
InChIKeySXPCKWJDNCTWTJ-MRXNPFEDSA-N
MW268.32 g/mol
LogP2.53
Rot. Bonds2

About (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile

(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile (PubChem CID 51982546) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile
PubChem CID51982546
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@@]1(C)c1ccccc1
InChIInChI=1S/C16H16N2O2/c1-10(19)14-11(2)20-15(18)13(9-17)16(14,3)12-7-5-4-6-8-12/h4-8H,18H2,1-3H3/t16-/m1/s1
InChIKeySXPCKWJDNCTWTJ-MRXNPFEDSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile (CID 51982546) is (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)[C@@]1(C)c1ccccc1.
What is the InChIKey of (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile?
The InChIKey is SXPCKWJDNCTWTJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10(19)14-11(2)20-15(18)13(9-17)16(14,3)12-7-5-4-6-8-12/h4-8H,18H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile?
(4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-2-amino-4,6-dimethyl-4-phenylpyran-3-carbonitrile is sourced from PubChem (CID 51982546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).