tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate

C12H18ClN3O3 — CID 164902732

IUPACtert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1cnn(C)c(=O)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18ClN3O3/c1-12(2,3)19-11(18)15(4)7-8-6-14-16(5)10(17)9(8)13/h6H,7H2,1-5H3
InChIKeyYGHVHUYDDNGDLC-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.80
Rot. Bonds2

About tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate

tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate (PubChem CID 164902732) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
PubChem CID164902732
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Nametert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
SMILESCN(Cc1cnn(C)c(=O)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18ClN3O3/c1-12(2,3)19-11(18)15(4)7-8-6-14-16(5)10(17)9(8)13/h6H,7H2,1-5H3
InChIKeyYGHVHUYDDNGDLC-UHFFFAOYSA-N
XLogP1.80
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
CID 162728143
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
CID 59700598
tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046458
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
2-cyclopropyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]imidazole-1-carboxylic acid
CID 139558258
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1,3-trimethylpyrazole-5-carboxamide
CID 19575688
tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 96511259
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl 2-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3-phenylpropanoate
CID 133452930
tert-butyl N-[(6-chloro-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl)methyl]-N-methylcarbamate
CID 146611006
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate (CID 164902732) is tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate is CN(Cc1cnn(C)c(=O)c1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate?
The InChIKey is YGHVHUYDDNGDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-12(2,3)19-11(18)15(4)7-8-6-14-16(5)10(17)9(8)13/h6H,7H2,1-5H3.
What are the key properties of tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate?
tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate has a molecular weight of 287.75 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate is sourced from PubChem (CID 164902732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).