2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C20H18BrN3O5 — CID 4887217

IUPAC2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOCCn1c(C)cc2c(c1=O)C(c1cc3c(cc1Br)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C20H18BrN3O5/c1-10-5-16-18(20(25)24(10)3-4-26-2)17(12(8-22)19(23)29-16)11-6-14-15(7-13(11)21)28-9-27-14/h5-7,17H,3-4,9,23H2,1-2H3
InChIKeyXSZLWPFQTJUZNM-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.51
Rot. Bonds4

About 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4887217) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4887217
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOCCn1c(C)cc2c(c1=O)C(c1cc3c(cc1Br)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C20H18BrN3O5/c1-10-5-16-18(20(25)24(10)3-4-26-2)17(12(8-22)19(23)29-16)11-6-14-15(7-13(11)21)28-9-27-14/h5-7,17H,3-4,9,23H2,1-2H3
InChIKeyXSZLWPFQTJUZNM-UHFFFAOYSA-N
XLogP2.51
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4895031
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891815
(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41079668
2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3718869
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889080
2-amino-4-(2-bromophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3655717
2-amino-4-(2-chlorophenyl)-6-(2-methoxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475710
2-amino-4-(2,4-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890601
2-amino-4-(2-fluorophenyl)-6-(2-methoxyethyl)-5-oxo-7-propyl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475711
2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-pyridin-4-yl-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23475544
2-amino-4-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4671188
(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41242881

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4887217) is 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COCCn1c(C)cc2c(c1=O)C(c1cc3c(cc1Br)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is XSZLWPFQTJUZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-10-5-16-18(20(25)24(10)3-4-26-2)17(12(8-22)19(23)29-16)11-6-14-15(7-13(11)21)28-9-27-14/h5-7,17H,3-4,9,23H2,1-2H3.
What are the key properties of 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 460.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4887217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).