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

C18H13Cl2N7O5 — CID 155296057

IUPAC2-[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
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(N4CCOCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H13Cl2N7O5/c19-10-5-9(27-18(30)22-16(28)12(8-21)25-27)6-11(20)15(10)32-14-7-13(17(29)24-23-14)26-1-3-31-4-2-26/h5-7H,1-4H2,(H,24,29)(H,22,28,30)
InChIKeyJMBHDQCNFHAHJF-UHFFFAOYSA-N
MW478.25 g/mol
LogP0.81
Rot. Bonds4

About 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

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 (PubChem CID 155296057) has the molecular formula C18H13Cl2N7O5 and a molecular weight of 478.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155296057
Molecular FormulaC18H13Cl2N7O5
Molecular Weight478.25 g/mol
Exact Mass477.04
IUPAC Name2-[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
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(N4CCOCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H13Cl2N7O5/c19-10-5-9(27-18(30)22-16(28)12(8-21)25-27)6-11(20)15(10)32-14-7-13(17(29)24-23-14)26-1-3-31-4-2-26/h5-7H,1-4H2,(H,24,29)(H,22,28,30)
InChIKeyJMBHDQCNFHAHJF-UHFFFAOYSA-N
XLogP0.81
TPSA158.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nn(-c2cc(Cl)c(Oc3cc(N4CCOCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is JMBHDQCNFHAHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N7O5/c19-10-5-9(27-18(30)22-16(28)12(8-21)25-27)6-11(20)15(10)32-14-7-13(17(29)24-23-14)26-1-3-31-4-2-26/h5-7H,1-4H2,(H,24,29)(H,22,28,30).
What are the key properties of 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?
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 has a molecular weight of 478.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).