5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile

C17H17BrN2O4 — CID 2943646

IUPAC5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O
InChIInChI=1S/C17H17BrN2O4/c1-4-23-13-6-10(5-12(18)16(13)22)15-11(7-19)17(20)24-9(3)14(15)8(2)21/h5-6,15,22H,4,20H2,1-3H3
InChIKeyKFNCHTJWNOXPSD-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.22
Rot. Bonds4

About 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile

5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 2943646) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID2943646
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O
InChIInChI=1S/C17H17BrN2O4/c1-4-23-13-6-10(5-12(18)16(13)22)15-11(7-19)17(20)24-9(3)14(15)8(2)21/h5-6,15,22H,4,20H2,1-3H3
InChIKeyKFNCHTJWNOXPSD-UHFFFAOYSA-N
XLogP3.22
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile (CID 2943646) is 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile is CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O.
What is the InChIKey of 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is KFNCHTJWNOXPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-4-23-13-6-10(5-12(18)16(13)22)15-11(7-19)17(20)24-9(3)14(15)8(2)21/h5-6,15,22H,4,20H2,1-3H3.
What are the key properties of 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 393.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 2943646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).