methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate

C13H21ClN4O3 — CID 114445256

IUPACmethyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(CN)CC(C)C)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O3/c1-8(2)4-9(5-15)17-10-6-16-18(7-11(19)21-3)13(20)12(10)14/h6,8-9,17H,4-5,7,15H2,1-3H3
InChIKeyIKWXWKZFEKGDQD-UHFFFAOYSA-N
MW316.79 g/mol
LogP0.86
Rot. Bonds7

About methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 114445256) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID114445256
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC Namemethyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC(CN)CC(C)C)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O3/c1-8(2)4-9(5-15)17-10-6-16-18(7-11(19)21-3)13(20)12(10)14/h6,8-9,17H,4-5,7,15H2,1-3H3
InChIKeyIKWXWKZFEKGDQD-UHFFFAOYSA-N
XLogP0.86
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
5-[(1-amino-4-methylpentan-2-yl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114445270
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 114435611
methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442957
methyl 2-[5-chloro-4-(4-ethylsulfanylbutan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114443374
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
4-chloro-5-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114435007
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[5-chloro-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-6-oxopyridazin-1-yl]acetate
CID 106403887

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 114445256) is methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC(CN)CC(C)C)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is IKWXWKZFEKGDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O3/c1-8(2)4-9(5-15)17-10-6-16-18(7-11(19)21-3)13(20)12(10)14/h6,8-9,17H,4-5,7,15H2,1-3H3.
What are the key properties of methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 316.79 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114445256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).