2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

C21H14Cl2N6O7 — CID 155268580

IUPAC2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCOc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C(=O)O)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1
InChIInChI=1S/C21H14Cl2N6O7/c1-35-12-3-2-10(24-8-12)4-9-5-15(26-27-18(9)30)36-17-13(22)6-11(7-14(17)23)29-21(34)25-19(31)16(28-29)20(32)33/h2-3,5-8H,4H2,1H3,(H,27,30)(H,32,33)(H,25,31,34)
InChIKeyOVFHOYDIUYJLQW-UHFFFAOYSA-N
MW533.28 g/mol
LogP1.80
Rot. Bonds7

About 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid

2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (PubChem CID 155268580) has the molecular formula C21H14Cl2N6O7 and a molecular weight of 533.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
PubChem CID155268580
Molecular FormulaC21H14Cl2N6O7
Molecular Weight533.28 g/mol
Exact Mass532.03
IUPAC Name2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
SMILESCOc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C(=O)O)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1
InChIInChI=1S/C21H14Cl2N6O7/c1-35-12-3-2-10(24-8-12)4-9-5-15(26-27-18(9)30)36-17-13(22)6-11(7-14(17)23)29-21(34)25-19(31)16(28-29)20(32)33/h2-3,5-8H,4H2,1H3,(H,27,30)(H,32,33)(H,25,31,34)
InChIKeyOVFHOYDIUYJLQW-UHFFFAOYSA-N
XLogP1.80
TPSA182.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.28
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid (CID 155268580) is 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is COc1ccc(Cc2cc(Oc3c(Cl)cc(-n4nc(C(=O)O)c(=O)[nH]c4=O)cc3Cl)n[nH]c2=O)nc1.
What is the InChIKey of 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
The InChIKey is OVFHOYDIUYJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6O7/c1-35-12-3-2-10(24-8-12)4-9-5-15(26-27-18(9)30)36-17-13(22)6-11(7-14(17)23)29-21(34)25-19(31)16(28-29)20(32)33/h2-3,5-8H,4H2,1H3,(H,27,30)(H,32,33)(H,25,31,34).
What are the key properties of 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid?
2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid has a molecular weight of 533.28 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[5-[(5-methoxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 155268580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).