2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione

C19H18Cl2N6O4 — CID 159398483

IUPAC2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3cc(C(C)N4CCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H18Cl2N6O4/c1-9-17(28)22-19(30)27(25-9)11-6-13(20)16(14(21)7-11)31-15-8-12(18(29)24-23-15)10(2)26-4-3-5-26/h6-8,10H,3-5H2,1-2H3,(H,24,29)(H,22,28,30)
InChIKeyXSVMFYZUHYXAFU-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione

2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione (PubChem CID 159398483) has the molecular formula C19H18Cl2N6O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione
PubChem CID159398483
Molecular FormulaC19H18Cl2N6O4
Molecular Weight465.30 g/mol
Exact Mass464.08
IUPAC Name2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione
SMILESCc1nn(-c2cc(Cl)c(Oc3cc(C(C)N4CCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H18Cl2N6O4/c1-9-17(28)22-19(30)27(25-9)11-6-13(20)16(14(21)7-11)31-15-8-12(18(29)24-23-15)10(2)26-4-3-5-26/h6-8,10H,3-5H2,1-2H3,(H,24,29)(H,22,28,30)
InChIKeyXSVMFYZUHYXAFU-UHFFFAOYSA-N
XLogP2.18
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[5-[(2R)-3-methylbutan-2-yl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 158719464
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 15981237
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-methanimidoyl-1,2,4-triazine-3,5-dione
CID 90077926
2-(3,5-dichloro-4-methoxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 166847894
2-[3,5-dichloro-4-[[5-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-6-methyl-1,2,4-triazine-3,5-dione
CID 166847576
2-[3-bromo-5-chloro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166007594
2-[3,5-dichloro-4-[(5-morpholin-4-yl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 155296057
2-[3,5-dichloro-2-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 153374456
2-[4-[[5-(1-acetylpiperidin-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 166847864
6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
CID 155268244
2-[3,5-dichloro-4-[(4-methyl-6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 91005954

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione (CID 159398483) is 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione is Cc1nn(-c2cc(Cl)c(Oc3cc(C(C)N4CCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is XSVMFYZUHYXAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O4/c1-9-17(28)22-19(30)27(25-9)11-6-13(20)16(14(21)7-11)31-15-8-12(18(29)24-23-15)10(2)26-4-3-5-26/h6-8,10H,3-5H2,1-2H3,(H,24,29)(H,22,28,30).
What are the key properties of 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione?
2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 465.30 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[1-(azetidin-1-yl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-6-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 159398483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).