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

C13H19ClN4O3 — CID 106995982

IUPACmethyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCNC(C)C2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-8-5-9(3-4-15-8)17-10-6-16-18(7-11(19)21-2)13(20)12(10)14/h6,8-9,15,17H,3-5,7H2,1-2H3
InChIKeySZYVVLGGUZDKSF-UHFFFAOYSA-N
MW314.77 g/mol
LogP0.62
Rot. Bonds4

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

methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate (PubChem CID 106995982) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
PubChem CID106995982
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Namemethyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NC2CCNC(C)C2)c(Cl)c1=O
InChIInChI=1S/C13H19ClN4O3/c1-8-5-9(3-4-15-8)17-10-6-16-18(7-11(19)21-2)13(20)12(10)14/h6,8-9,15,17H,3-5,7H2,1-2H3
InChIKeySZYVVLGGUZDKSF-UHFFFAOYSA-N
XLogP0.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate (CID 106995982) is methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NC2CCNC(C)C2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate?
The InChIKey is SZYVVLGGUZDKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-8-5-9(3-4-15-8)17-10-6-16-18(7-11(19)21-2)13(20)12(10)14/h6,8-9,15,17H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-chloro-4-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate has a molecular weight of 314.77 g/mol, XLogP of 0.62, 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-[(2-methylpiperidin-4-yl)amino]-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 106995982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).