tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

C21H22Cl2N6O6 — CID 155268284

IUPACtert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H22Cl2N6O6/c1-9(2)11-8-14(26-27-17(11)30)34-15-12(22)6-10(7-13(15)23)29-19(32)25-18(31)16(28-29)24-20(33)35-21(3,4)5/h6-9H,1-5H3,(H,27,30)(H,24,28,33)(H,25,31,32)
InChIKeyVQFDRESHEJPALS-UHFFFAOYSA-N
MW525.35 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate

tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (PubChem CID 155268284) has the molecular formula C21H22Cl2N6O6 and a molecular weight of 525.35 g/mol. Its IUPAC name is tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
PubChem CID155268284
Molecular FormulaC21H22Cl2N6O6
Molecular Weight525.35 g/mol
Exact Mass524.10
IUPAC Nametert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate
SMILESCC(C)c1cc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C21H22Cl2N6O6/c1-9(2)11-8-14(26-27-17(11)30)34-15-12(22)6-10(7-13(15)23)29-19(32)25-18(31)16(28-29)24-20(33)35-21(3,4)5/h6-9H,1-5H3,(H,27,30)(H,24,28,33)(H,25,31,32)
InChIKeyVQFDRESHEJPALS-UHFFFAOYSA-N
XLogP3.57
TPSA161.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate (CID 155268284) is tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is CC(C)c1cc(Oc2c(Cl)cc(-n3nc(NC(=O)OC(C)(C)C)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.
What is the InChIKey of tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
The InChIKey is VQFDRESHEJPALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O6/c1-9(2)11-8-14(26-27-17(11)30)34-15-12(22)6-10(7-13(15)23)29-19(32)25-18(31)16(28-29)24-20(33)35-21(3,4)5/h6-9H,1-5H3,(H,27,30)(H,24,28,33)(H,25,31,32).
What are the key properties of tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate?
tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate has a molecular weight of 525.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazin-6-yl]carbamate is sourced from PubChem (CID 155268284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).