2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one

C21H20N6O2 — CID 68508570

IUPAC2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCCOc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C21H20N6O2/c1-3-29-18-11-22-21(23-12-18)16-6-4-5-15(9-16)13-27-20(28)8-7-19(25-27)17-10-24-26(2)14-17/h4-12,14H,3,13H2,1-2H3
InChIKeyWIEYSOPYHJXSFQ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.55
Rot. Bonds6

About 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one

2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (PubChem CID 68508570) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
PubChem CID68508570
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCCOc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C21H20N6O2/c1-3-29-18-11-22-21(23-12-18)16-6-4-5-15(9-16)13-27-20(28)8-7-19(25-27)17-10-24-26(2)14-17/h4-12,14H,3,13H2,1-2H3
InChIKeyWIEYSOPYHJXSFQ-UHFFFAOYSA-N
XLogP2.55
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The IUPAC name of 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (CID 68508570) is 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The canonical SMILES for 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is CCOc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The InChIKey is WIEYSOPYHJXSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-3-29-18-11-22-21(23-12-18)16-6-4-5-15(9-16)13-27-20(28)8-7-19(25-27)17-10-24-26(2)14-17/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one has a molecular weight of 388.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is sourced from PubChem (CID 68508570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).