tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H26N4O5 — CID 11682805

IUPACtert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(N)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C20H26N4O5/c1-19(2,3)28-17(26)24(18(27)29-20(4,5)6)15-13(21)14(22-23-16(15)25)12-10-8-7-9-11-12/h7-11H,1-6H3,(H3,21,23,25)
InChIKeySTRPWWIBXIXFNX-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11682805) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11682805
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nametert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(N)c(-c2ccccc2)n[nH]c1=O
InChIInChI=1S/C20H26N4O5/c1-19(2,3)28-17(26)24(18(27)29-20(4,5)6)15-13(21)14(22-23-16(15)25)12-10-8-7-9-11-12/h7-11H,1-6H3,(H3,21,23,25)
InChIKeySTRPWWIBXIXFNX-UHFFFAOYSA-N
XLogP3.70
TPSA127.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11682805) is tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(N)c(-c2ccccc2)n[nH]c1=O.
What is the InChIKey of tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is STRPWWIBXIXFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-19(2,3)28-17(26)24(18(27)29-20(4,5)6)15-13(21)14(22-23-16(15)25)12-10-8-7-9-11-12/h7-11H,1-6H3,(H3,21,23,25).
What are the key properties of tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 402.45 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-6-oxo-3-phenyl-1H-pyridazin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11682805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).