methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate

C22H20N6O4 — CID 58477536

IUPACmethyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate
SMILESCOC(=O)COc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H20N6O4/c1-27-13-17(9-25-27)19-6-7-20(29)28(26-19)12-15-4-3-5-16(8-15)22-23-10-18(11-24-22)32-14-21(30)31-2/h3-11,13H,12,14H2,1-2H3
InChIKeyMURQSSIQAMNWSE-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.70
Rot. Bonds7

About methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate

methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate (PubChem CID 58477536) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate
PubChem CID58477536
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Namemethyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate
SMILESCOC(=O)COc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H20N6O4/c1-27-13-17(9-25-27)19-6-7-20(29)28(26-19)12-15-4-3-5-16(8-15)22-23-10-18(11-24-22)32-14-21(30)31-2/h3-11,13H,12,14H2,1-2H3
InChIKeyMURQSSIQAMNWSE-UHFFFAOYSA-N
XLogP1.70
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate (CID 58477536) is methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate is COC(=O)COc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate?
The InChIKey is MURQSSIQAMNWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-27-13-17(9-25-27)19-6-7-20(29)28(26-19)12-15-4-3-5-16(8-15)22-23-10-18(11-24-22)32-14-21(30)31-2/h3-11,13H,12,14H2,1-2H3.
What are the key properties of methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate?
methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate has a molecular weight of 432.44 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate is sourced from PubChem (CID 58477536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).