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

C15H13BrN2O2 — CID 8610749

IUPAC(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1Br
InChIInChI=1S/C15H13BrN2O2/c1-8(19)13-9(2)20-15(18)11(7-17)14(13)10-5-3-4-6-12(10)16/h3-6,14H,18H2,1-2H3/t14-/m1/s1
InChIKeyUSTUOVNILBZRLL-CQSZACIVSA-N
MW333.19 g/mol
LogP3.12
Rot. Bonds2

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

(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 8610749) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID8610749
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1Br
InChIInChI=1S/C15H13BrN2O2/c1-8(19)13-9(2)20-15(18)11(7-17)14(13)10-5-3-4-6-12(10)16/h3-6,14H,18H2,1-2H3/t14-/m1/s1
InChIKeyUSTUOVNILBZRLL-CQSZACIVSA-N
XLogP3.12
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl (4S)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613813
(4S)-5-acetyl-2-amino-4-(furan-2-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 698512
(4S)-5-acetyl-2-amino-6-methyl-4-(3-methylphenyl)-4H-pyran-3-carbonitrile
CID 7831972
[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
CID 139237704
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
6-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)pyridine-2-carbonitrile
CID 135297049
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
(4S)-5-acetyl-2-amino-6-methyl-4-(1-methylpyridin-1-ium-3-yl)-4H-pyran-3-carbonitrile
CID 40534664
3-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)benzoic acid
CID 122691161
prop-2-ynyl 6-amino-4-(2-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 166175181

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile (CID 8610749) is (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile is CC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1Br.
What is the InChIKey of (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is USTUOVNILBZRLL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-8(19)13-9(2)20-15(18)11(7-17)14(13)10-5-3-4-6-12(10)16/h3-6,14H,18H2,1-2H3/t14-/m1/s1.
What are the key properties of (4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile?
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.12, 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-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 8610749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).