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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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).