methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate

C20H19ClN4O3 — CID 60504808

IUPACmethyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2cnn(Cc3ccccc3)c(=O)c2Cl)cc1
InChIInChI=1S/C20H19ClN4O3/c1-28-20(27)24-16-9-7-14(8-10-16)11-22-17-12-23-25(19(26)18(17)21)13-15-5-3-2-4-6-15/h2-10,12,22H,11,13H2,1H3,(H,24,27)
InChIKeyFGHLSVWQTNRYEK-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.74
Rot. Bonds6

About methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate

methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate (PubChem CID 60504808) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate
PubChem CID60504808
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Namemethyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2cnn(Cc3ccccc3)c(=O)c2Cl)cc1
InChIInChI=1S/C20H19ClN4O3/c1-28-20(27)24-16-9-7-14(8-10-16)11-22-17-12-23-25(19(26)18(17)21)13-15-5-3-2-4-6-15/h2-10,12,22H,11,13H2,1H3,(H,24,27)
InChIKeyFGHLSVWQTNRYEK-UHFFFAOYSA-N
XLogP3.74
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

2-[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]-N-phenylpropanamide
CID 133310951
2-benzyl-4-chloro-5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]pyridazin-3-one
CID 55831047
methyl N-[4-[[2-chloro-4-(4,5-dichloro-6-oxopyridazin-1-yl)anilino]methyl]phenyl]carbamate
CID 60504841
methyl N-[4-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]carbamate
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2-benzyl-4-chloro-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
CID 133290057
2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one
CID 133399133
2-benzyl-4-chloro-5-(3-methylbutan-2-ylamino)pyridazin-3-one
CID 55346837
2-benzyl-4-chloro-5-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]pyridazin-3-one
CID 133496774
4-chloro-5-[(4-hydroxyphenyl)methylamino]-2-propylpyridazin-3-one
CID 114443493
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
4-chloro-5-[(3-chlorophenyl)methylamino]-2-ethylpyridazin-3-one
CID 114437248
4-[[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]methyl]benzonitrile
CID 114434042

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate (CID 60504808) is methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2cnn(Cc3ccccc3)c(=O)c2Cl)cc1.
What is the InChIKey of methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate?
The InChIKey is FGHLSVWQTNRYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-28-20(27)24-16-9-7-14(8-10-16)11-22-17-12-23-25(19(26)18(17)21)13-15-5-3-2-4-6-15/h2-10,12,22H,11,13H2,1H3,(H,24,27).
What are the key properties of methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate has a molecular weight of 398.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(1-benzyl-5-chloro-6-oxopyridazin-4-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 60504808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).