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

C13H19ClN4O3 — CID 114447326

IUPACmethyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N(C)C(CN)C2CC2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-17(9(5-15)8-3-4-8)10-6-16-18(7-11(19)21-2)13(20)12(10)14/h6,8-9H,3-5,7,15H2,1-2H3
InChIKeyLMIQIQXXIKCPLQ-UHFFFAOYSA-N
MW314.77 g/mol
LogP0.24
Rot. Bonds6

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

methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 114447326) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID114447326
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N(C)C(CN)C2CC2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-17(9(5-15)8-3-4-8)10-6-16-18(7-11(19)21-2)13(20)12(10)14/h6,8-9H,3-5,7,15H2,1-2H3
InChIKeyLMIQIQXXIKCPLQ-UHFFFAOYSA-N
XLogP0.24
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[3-aminopropyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114447027
methyl 2-[4-[azetidin-3-yl(ethyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114446007
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[(2-methylcyclopentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 114437732
methyl 2-[4-[(1-amino-4-methylpentan-2-yl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114445256
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350
methyl 2-[5-bromo-4-(1-cyclopropylethylamino)-6-oxopyridazin-1-yl]acetate
CID 114433328
methyl 2-[5-chloro-4-[(1-methylpyrrolidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114435307
methyl 2-[5-chloro-4-[(2-methyloxolan-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114440922
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 106995982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 114447326) is methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N(C)C(CN)C2CC2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is LMIQIQXXIKCPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-17(9(5-15)8-3-4-8)10-6-16-18(7-11(19)21-2)13(20)12(10)14/h6,8-9H,3-5,7,15H2,1-2H3.
What are the key properties of methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 314.77 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-amino-1-cyclopropylethyl)-methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114447326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).