tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate

C13H15ClN4O2 — CID 156818946

IUPACtert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2nc(Cl)ccc2nn1
InChIInChI=1S/C13H15ClN4O2/c1-13(2,3)20-12(19)15-7-8-6-10-9(18-17-8)4-5-11(14)16-10/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyXZXKRQTUKBHIOO-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate

tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate (PubChem CID 156818946) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
PubChem CID156818946
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Nametert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2nc(Cl)ccc2nn1
InChIInChI=1S/C13H15ClN4O2/c1-13(2,3)20-12(19)15-7-8-6-10-9(18-17-8)4-5-11(14)16-10/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyXZXKRQTUKBHIOO-UHFFFAOYSA-N
XLogP2.70
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[2-(2-chloroquinolin-6-yl)oxyethyl]carbamate
CID 156619972
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[2-(3,7-dichloroquinoxalin-2-yl)ethyl]carbamate
CID 117274813
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[(2-amino-6-chloroquinolin-3-yl)methyl]carbamate
CID 123920794
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608
tert-butyl N-[[2-(2-methylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]carbamate
CID 176666664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate (CID 156818946) is tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2nc(Cl)ccc2nn1.
What is the InChIKey of tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate?
The InChIKey is XZXKRQTUKBHIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-13(2,3)20-12(19)15-7-8-6-10-9(18-17-8)4-5-11(14)16-10/h4-6H,7H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate?
tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate has a molecular weight of 294.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate is sourced from PubChem (CID 156818946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).