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

C18H18Cl2N6O4 — CID 155268681

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione
SMILESCNCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18Cl2N6O4/c1-8(2)10-6-14(23-24-16(10)27)30-15-11(19)4-9(5-12(15)20)26-18(29)22-17(28)13(25-26)7-21-3/h4-6,8,21H,7H2,1-3H3,(H,24,27)(H,22,28,29)
InChIKeyCTAYVMAPDOPBMP-UHFFFAOYSA-N
MW453.29 g/mol
LogP1.95
Rot. Bonds6

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione (PubChem CID 155268681) has the molecular formula C18H18Cl2N6O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione
PubChem CID155268681
Molecular FormulaC18H18Cl2N6O4
Molecular Weight453.29 g/mol
Exact Mass452.08
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione
SMILESCNCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18Cl2N6O4/c1-8(2)10-6-14(23-24-16(10)27)30-15-11(19)4-9(5-12(15)20)26-18(29)22-17(28)13(25-26)7-21-3/h4-6,8,21H,7H2,1-3H3,(H,24,27)(H,22,28,29)
InChIKeyCTAYVMAPDOPBMP-UHFFFAOYSA-N
XLogP1.95
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione (CID 155268681) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione is CNCc1nn(-c2cc(Cl)c(Oc3cc(C(C)C)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is CTAYVMAPDOPBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O4/c1-8(2)10-6-14(23-24-16(10)27)30-15-11(19)4-9(5-12(15)20)26-18(29)22-17(28)13(25-26)7-21-3/h4-6,8,21H,7H2,1-3H3,(H,24,27)(H,22,28,29).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 453.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(methylaminomethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).