methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate

C13H18ClN3O4 — CID 114630143

IUPACmethyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CC(O)C2(C)C)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O4/c1-13(2)8(4-9(13)18)16-7-5-15-17(6-10(19)21-3)12(20)11(7)14/h5,8-9,16,18H,4,6H2,1-3H3
InChIKeyFKUUJHZWLLDKSX-UHFFFAOYSA-N
MW315.76 g/mol
LogP0.64
Rot. Bonds4

About methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate

methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 114630143) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID114630143
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Namemethyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CC(O)C2(C)C)c(Cl)c1=O
InChIInChI=1S/C13H18ClN3O4/c1-13(2)8(4-9(13)18)16-7-5-15-17(6-10(19)21-3)12(20)11(7)14/h5,8-9,16,18H,4,6H2,1-3H3
InChIKeyFKUUJHZWLLDKSX-UHFFFAOYSA-N
XLogP0.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114630307
4-chloro-5-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114630270
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106995982
methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440922
methyl 2-[5-chloro-6-oxo-4-[(5-oxopyrrolidin-3-yl)amino]pyridazin-1-yl]acetate
CID 106191964
methyl 2-[5-chloro-4-[(3-methylcyclopentyl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 107413789
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate (CID 114630143) is methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CC(O)C2(C)C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is FKUUJHZWLLDKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-13(2)8(4-9(13)18)16-7-5-15-17(6-10(19)21-3)12(20)11(7)14/h5,8-9,16,18H,4,6H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 315.76 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114630143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).