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

C18H19ClN2O6 — CID 169406364

IUPAC2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)CCOc1ccc(Cl)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C18H19ClN2O6/c1-8(2)5-6-27-11-4-3-9(19)7-10(11)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h3-4,7-8H,5-6H2,1-2H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyOSUACGHGEWTUGV-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.10
Rot. Bonds7

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

2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406364) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406364
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)CCOc1ccc(Cl)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O
InChIInChI=1S/C18H19ClN2O6/c1-8(2)5-6-27-11-4-3-9(19)7-10(11)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h3-4,7-8H,5-6H2,1-2H3,(H,23,24)(H,25,26)(H3,20,21,22)
InChIKeyOSUACGHGEWTUGV-UHFFFAOYSA-N
XLogP3.10
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406832
2-amino-4-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405705
2-amino-4-[5-chloro-2-[(3-methoxyphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406359
2-amino-4-(5-bromo-2-propoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405782
2-amino-4-(5-bromo-2-hexoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405517
2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406089
2-amino-4-[2-[2-(dimethylamino)ethoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406692
2-amino-4-[5-bromo-2-(cyanomethoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405776
2-amino-4-(5-chloro-2-hydroxy-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406915
2-amino-4-(4-fluoro-3-pentoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405481
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406741
ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
CID 91656412

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406364) is 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CC(C)CCOc1ccc(Cl)cc1-c1c(C(=O)O)c(N)[nH]c(=O)c1C(=O)O.
What is the InChIKey of 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is OSUACGHGEWTUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-8(2)5-6-27-11-4-3-9(19)7-10(11)12-13(17(23)24)15(20)21-16(22)14(12)18(25)26/h3-4,7-8H,5-6H2,1-2H3,(H,23,24)(H,25,26)(H3,20,21,22).
What are the key properties of 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 394.81 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-chloro-2-(3-methylbutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).