2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C21H25BN2O9 — CID 169406241

IUPAC2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(OC)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H25BN2O9/c1-20(2)21(3,4)33-22(32-20)10-7-9(30-5)8-11(31-6)12(10)13-14(18(26)27)16(23)24-17(25)15(13)19(28)29/h7-8H,1-6H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyRAUYLRZYDFQFTP-UHFFFAOYSA-N
MW460.25 g/mol
LogP1.34
Rot. Bonds6

About 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406241) has the molecular formula C21H25BN2O9 and a molecular weight of 460.25 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406241
Molecular FormulaC21H25BN2O9
Molecular Weight460.25 g/mol
Exact Mass460.17
IUPAC Name2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCOc1cc(OC)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C21H25BN2O9/c1-20(2)21(3,4)33-22(32-20)10-7-9(30-5)8-11(31-6)12(10)13-14(18(26)27)16(23)24-17(25)15(13)19(28)29/h7-8H,1-6H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyRAUYLRZYDFQFTP-UHFFFAOYSA-N
XLogP1.34
TPSA170.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406601
2-amino-4-(2,4-difluoro-6-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406921
2-amino-4-(2,4-dibromo-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407448
2-amino-4-(4-iodo-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407868
2-amino-4-(2-bromo-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405429
2-amino-4-(2-chloro-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405368
2-amino-4-(5-chloro-2-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406915
2-amino-4-(2,3-dimethoxy-6-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405937
2-amino-4-(2-hydroxy-5-methoxy-3-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405883
2-amino-4-(2-bromo-3-chloro-4-hydroxy-5-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406484
2-amino-4-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407431
2-amino-4-[3-(2-methoxyphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405873

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406241) is 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is COc1cc(OC)c(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is RAUYLRZYDFQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O9/c1-20(2)21(3,4)33-22(32-20)10-7-9(30-5)8-11(31-6)12(10)13-14(18(26)27)16(23)24-17(25)15(13)19(28)29/h7-8H,1-6H3,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 460.25 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).