[4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate

C20H18BrN3O5 — CID 24853538

IUPAC[4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc(Br)c1OC(C)=O
InChIInChI=1S/C20H18BrN3O5/c1-9-5-14-17(20(26)24(9)3)16(12(8-22)19(23)29-14)11-6-13(21)18(28-10(2)25)15(7-11)27-4/h5-7,16H,23H2,1-4H3
InChIKeyLZNYVGDSNRXLCT-UHFFFAOYSA-N
MW460.28 g/mol
LogP2.61
Rot. Bonds3

About [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate

[4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate (PubChem CID 24853538) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate
PubChem CID24853538
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name[4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc(Br)c1OC(C)=O
InChIInChI=1S/C20H18BrN3O5/c1-9-5-14-17(20(26)24(9)3)16(12(8-22)19(23)29-14)11-6-13(21)18(28-10(2)25)15(7-11)27-4/h5-7,16H,23H2,1-4H3
InChIKeyLZNYVGDSNRXLCT-UHFFFAOYSA-N
XLogP2.61
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 16038359
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655239
4-(2-amino-3-cyano-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinolin-4-yl)-2-bromo-6-methoxyphenyl acetate
CID 24853536
2-amino-4-(3,4-diethoxyphenyl)-6-(2-(dimethylamino)ethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661803
2-amino-4-(3-bromo-4-ethoxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 24853537
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 24854519
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2909970
4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidin-1-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
CID 3331554
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-methyl-3-(morpholin-4-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
CID 4103854
Methyl 4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate
CID 2894819
ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3881800
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
The IUPAC name of [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate (CID 24853538) is [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
The canonical SMILES for [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc(Br)c1OC(C)=O.
What is the InChIKey of [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
The InChIKey is LZNYVGDSNRXLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-9-5-14-17(20(26)24(9)3)16(12(8-22)19(23)29-14)11-6-13(21)18(28-10(2)25)15(7-11)27-4/h5-7,16H,23H2,1-4H3.
What are the key properties of [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate?
[4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate has a molecular weight of 460.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl] acetate is sourced from PubChem (CID 24853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).