2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one

C22H19N5O3S — CID 59484949

IUPAC2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N)cn4)c3)n2)cc1
InChIInChI=1S/C22H19N5O3S/c1-31(29,30)19-7-5-16(6-8-19)20-9-10-21(28)27(26-20)14-15-3-2-4-17(11-15)22-24-12-18(23)13-25-22/h2-13H,14,23H2,1H3
InChIKeyUJQRIIKBCUGEMK-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.40
Rot. Bonds5

About 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one

2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 59484949) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID59484949
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCS(=O)(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N)cn4)c3)n2)cc1
InChIInChI=1S/C22H19N5O3S/c1-31(29,30)19-7-5-16(6-8-19)20-9-10-21(28)27(26-20)14-15-3-2-4-17(11-15)22-24-12-18(23)13-25-22/h2-13H,14,23H2,1H3
InChIKeyUJQRIIKBCUGEMK-UHFFFAOYSA-N
XLogP2.40
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one (CID 59484949) is 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one is CS(=O)(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N)cn4)c3)n2)cc1.
What is the InChIKey of 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is UJQRIIKBCUGEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-31(29,30)19-7-5-16(6-8-19)20-9-10-21(28)27(26-20)14-15-3-2-4-17(11-15)22-24-12-18(23)13-25-22/h2-13H,14,23H2,1H3.
What are the key properties of 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one?
2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 433.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 59484949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).