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

C18H16BrN3O4 — CID 24854519

IUPAC2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)c1O
InChIInChI=1S/C18H16BrN3O4/c1-8-4-12-15(18(24)22(8)2)14(10(7-20)17(21)26-12)9-5-11(19)16(23)13(6-9)25-3/h4-6,14,23H,21H2,1-3H3
InChIKeyISECVMZZTARDNN-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.39
Rot. Bonds2

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

2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 24854519) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID24854519
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)c1O
InChIInChI=1S/C18H16BrN3O4/c1-8-4-12-15(18(24)22(8)2)14(10(7-20)17(21)26-12)9-5-11(19)16(23)13(6-9)25-3/h4-6,14,23H,21H2,1-3H3
InChIKeyISECVMZZTARDNN-UHFFFAOYSA-N
XLogP2.39
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
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-4,5-dimethoxyphenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655239
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
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1001688
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
4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-3-(1-piperidinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
CID 2938951
5-acetyl-2-amino-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 2943646
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2909970
9-(3-Bromo-4-hydroxy-5-methoxyphenyl)-10-ethyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
CID 1276260
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-oxo-7-phenyl-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 2838874
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 2838964

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 24854519) is 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-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)c1O.
What is the InChIKey of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is ISECVMZZTARDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-8-4-12-15(18(24)22(8)2)14(10(7-20)17(21)26-12)9-5-11(19)16(23)13(6-9)25-3/h4-6,14,23H,21H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 418.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 24854519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).