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

C18H18Cl2N6O4 — CID 155268605

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(N(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H18Cl2N6O4/c1-8(2)10-7-13(22-23-16(10)27)30-14-11(19)5-9(6-12(14)20)26-18(29)21-17(28)15(24-26)25(3)4/h5-8H,1-4H3,(H,23,27)(H,21,28,29)
InChIKeyPYKGGPCCQABUBI-UHFFFAOYSA-N
MW453.29 g/mol
LogP2.29
Rot. Bonds5

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-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-(dimethylamino)-1,2,4-triazine-3,5-dione (PubChem CID 155268605) 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-(dimethylamino)-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-(dimethylamino)-1,2,4-triazine-3,5-dione
PubChem CID155268605
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-(dimethylamino)-1,2,4-triazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(N(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C18H18Cl2N6O4/c1-8(2)10-7-13(22-23-16(10)27)30-14-11(19)5-9(6-12(14)20)26-18(29)21-17(28)15(24-26)25(3)4/h5-8H,1-4H3,(H,23,27)(H,21,28,29)
InChIKeyPYKGGPCCQABUBI-UHFFFAOYSA-N
XLogP2.29
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(dimethylamino)-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-(dimethylamino)-1,2,4-triazine-3,5-dione (CID 155268605) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-1,2,4-triazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(N(C)C)c(=O)[nH]c3=O)cc2Cl)n[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-(dimethylamino)-1,2,4-triazine-3,5-dione?
The InChIKey is PYKGGPCCQABUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O4/c1-8(2)10-7-13(22-23-16(10)27)30-14-11(19)5-9(6-12(14)20)26-18(29)21-17(28)15(24-26)25(3)4/h5-8H,1-4H3,(H,23,27)(H,21,28,29).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-6-(dimethylamino)-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-(dimethylamino)-1,2,4-triazine-3,5-dione has a molecular weight of 453.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 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-(dimethylamino)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).