2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C22H29N3O5 — CID 169405681

IUPAC2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCN(CCCC)Cc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C22H29N3O5/c1-3-5-11-25(12-6-4-2)13-14-9-7-8-10-15(14)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h7-10H,3-6,11-13H2,1-2H3,(H,27,28)(H,29,30)(H3,23,24,26)
InChIKeyCOROGLGTNZWPEM-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.42
Rot. Bonds11

About 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405681) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405681
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCCCCN(CCCC)Cc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C22H29N3O5/c1-3-5-11-25(12-6-4-2)13-14-9-7-8-10-15(14)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h7-10H,3-6,11-13H2,1-2H3,(H,27,28)(H,29,30)(H3,23,24,26)
InChIKeyCOROGLGTNZWPEM-UHFFFAOYSA-N
XLogP3.42
TPSA136.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[2-(hexoxymethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405574
2-amino-4-(2-fluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404968
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548
2-amino-4-[2-(4-ethoxycarbonylphenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407671
2-amino-6-oxo-4-(2-sulfophenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169405007
2-amino-4-(2-fluoro-3-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405271
2-amino-6-[[butyl(ethyl)amino]methyl]benzoic acid
CID 104824272
2-amino-6-oxo-4-(4-pentylphenyl)-1H-pyridine-3,5-dicarboxylic acid
CID 169406597
2-amino-4-[2-(benzenesulfonyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406058
2-amino-4-[4-(diethylamino)-2-hydroxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405002
2-amino-4-[2-[(3,4-difluorophenoxy)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405639

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405681) is 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CCCCN(CCCC)Cc1ccccc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is COROGLGTNZWPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-5-11-25(12-6-4-2)13-14-9-7-8-10-15(14)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h7-10H,3-6,11-13H2,1-2H3,(H,27,28)(H,29,30)(H3,23,24,26).
What are the key properties of 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[(dibutylamino)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).