2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C19H18BrN3O4 — CID 23655239

IUPAC2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc(Br)c1OC
InChIInChI=1S/C19H18BrN3O4/c1-9-5-13-16(19(24)23(9)2)15(11(8-21)18(22)27-13)10-6-12(20)17(26-4)14(7-10)25-3/h5-7,15H,22H2,1-4H3
InChIKeyDNOYTPGHSWXQNG-UHFFFAOYSA-N
MW432.27 g/mol
LogP2.69
Rot. Bonds3

About 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 23655239) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID23655239
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc(Br)c1OC
InChIInChI=1S/C19H18BrN3O4/c1-9-5-13-16(19(24)23(9)2)15(11(8-21)18(22)27-13)10-6-12(20)17(26-4)14(7-10)25-3/h5-7,15H,22H2,1-4H3
InChIKeyDNOYTPGHSWXQNG-UHFFFAOYSA-N
XLogP2.69
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-hydroxy-5-methoxyphenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24829344
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
4-(2-amino-3-cyano-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridin-4-yl)-2-bromo-6-methoxyphenyl acetate
CID 24853538
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-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4318024
2-amino-6,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16438688
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2909970
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4351107
4-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-methyl-3-(piperidin-1-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
CID 3331554

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 23655239) is 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)cc(Br)c1OC.
What is the InChIKey of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is DNOYTPGHSWXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-9-5-13-16(19(24)23(9)2)15(11(8-21)18(22)27-13)10-6-12(20)17(26-4)14(7-10)25-3/h5-7,15H,22H2,1-4H3.
What are the key properties of 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 432.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 23655239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).