6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

C22H13Cl2N7O4 — CID 155268225

IUPAC6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(-c4cnc5ccccc5c4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H13Cl2N7O4/c23-14-6-12(31-22(34)27-21(33)19(25)30-31)7-15(24)18(14)35-17-8-13(20(32)29-28-17)11-5-10-3-1-2-4-16(10)26-9-11/h1-9H,(H2,25,30)(H,29,32)(H,27,33,34)
InChIKeyZLASHVWTEPSBHV-UHFFFAOYSA-N
MW510.30 g/mol
LogP2.90
Rot. Bonds4

About 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268225) has the molecular formula C22H13Cl2N7O4 and a molecular weight of 510.30 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268225
Molecular FormulaC22H13Cl2N7O4
Molecular Weight510.30 g/mol
Exact Mass509.04
IUPAC Name6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(-c4cnc5ccccc5c4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H13Cl2N7O4/c23-14-6-12(31-22(34)27-21(33)19(25)30-31)7-15(24)18(14)35-17-8-13(20(32)29-28-17)11-5-10-3-1-2-4-16(10)26-9-11/h1-9H,(H2,25,30)(H,29,32)(H,27,33,34)
InChIKeyZLASHVWTEPSBHV-UHFFFAOYSA-N
XLogP2.90
TPSA161.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 155268225) is 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is Nc1nn(-c2cc(Cl)c(Oc3cc(-c4cnc5ccccc5c4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is ZLASHVWTEPSBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N7O4/c23-14-6-12(31-22(34)27-21(33)19(25)30-31)7-15(24)18(14)35-17-8-13(20(32)29-28-17)11-5-10-3-1-2-4-16(10)26-9-11/h1-9H,(H2,25,30)(H,29,32)(H,27,33,34).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 510.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[(6-oxo-5-quinolin-3-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).