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

C22H22N6O3 — CID 68507054

IUPAC2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCOCCOc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H22N6O3/c1-27-15-18(11-25-27)20-6-7-21(29)28(26-20)14-16-4-3-5-17(10-16)22-23-12-19(13-24-22)31-9-8-30-2/h3-7,10-13,15H,8-9,14H2,1-2H3
InChIKeyLVUPYMSCKPCANG-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.17
Rot. Bonds8

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

2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (PubChem CID 68507054) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
PubChem CID68507054
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
SMILESCOCCOc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C22H22N6O3/c1-27-15-18(11-25-27)20-6-7-21(29)28(26-20)14-16-4-3-5-17(10-16)22-23-12-19(13-24-22)31-9-8-30-2/h3-7,10-13,15H,8-9,14H2,1-2H3
InChIKeyLVUPYMSCKPCANG-UHFFFAOYSA-N
XLogP2.17
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one
CID 68508570
methyl 2-[2-[3-[[3-(1-methylpyrazol-4-yl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyacetate
CID 58477536
6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 46836396
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzamide
CID 59484854
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
6-(3-aminophenyl)-2-[[3-[5-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 89030930
3-[1-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68509959
2-amino-N-[2-[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxyethyl]-3-methoxybutanamide
CID 75216629
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
ethyl 2-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidine-5-carboxylate
CID 25173290
2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 68507479
3-[6-oxo-1-[[3-[5-[(1-propan-2-ylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 46836601

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The IUPAC name of 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one (CID 68507054) is 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The canonical SMILES for 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is COCCOc1cnc(-c2cccc(Cn3nc(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
The InChIKey is LVUPYMSCKPCANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-27-15-18(11-25-27)20-6-7-21(29)28(26-20)14-16-4-3-5-17(10-16)22-23-12-19(13-24-22)31-9-8-30-2/h3-7,10-13,15H,8-9,14H2,1-2H3.
What are the key properties of 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one?
2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one has a molecular weight of 418.46 g/mol, XLogP of 2.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)pyridazin-3-one is sourced from PubChem (CID 68507054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).