methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate

C10H13BrN4O5 — CID 106177752

IUPACmethyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC(O)C(N)=O)c(Br)c1=O
InChIInChI=1S/C10H13BrN4O5/c1-20-7(17)4-15-10(19)8(11)5(2-14-15)13-3-6(16)9(12)18/h2,6,13,16H,3-4H2,1H3,(H2,12,18)
InChIKeyQWHFEPNOZQMLED-UHFFFAOYSA-N
MW349.14 g/mol
LogP-1.56
Rot. Bonds6

About methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (PubChem CID 106177752) has the molecular formula C10H13BrN4O5 and a molecular weight of 349.14 g/mol. Its IUPAC name is methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
PubChem CID106177752
Molecular FormulaC10H13BrN4O5
Molecular Weight349.14 g/mol
Exact Mass348.01
IUPAC Namemethyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCC(O)C(N)=O)c(Br)c1=O
InChIInChI=1S/C10H13BrN4O5/c1-20-7(17)4-15-10(19)8(11)5(2-14-15)13-3-6(16)9(12)18/h2,6,13,16H,3-4H2,1H3,(H2,12,18)
InChIKeyQWHFEPNOZQMLED-UHFFFAOYSA-N
XLogP-1.56
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate (CID 106177752) is methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCC(O)C(N)=O)c(Br)c1=O.
What is the InChIKey of methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
The InChIKey is QWHFEPNOZQMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O5/c1-20-7(17)4-15-10(19)8(11)5(2-14-15)13-3-6(16)9(12)18/h2,6,13,16H,3-4H2,1H3,(H2,12,18).
What are the key properties of methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate has a molecular weight of 349.14 g/mol, XLogP of -1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-5-bromo-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 106177752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).