5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one

C18H27N3O3S — CID 67213455

IUPAC5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one
SMILESCC(C)CN1NC(c2ccc(S(C)(=O)=O)cc2)=C(CN)C(C)(C)C1=O
InChIInChI=1S/C18H27N3O3S/c1-12(2)11-21-17(22)18(3,4)15(10-19)16(20-21)13-6-8-14(9-7-13)25(5,23)24/h6-9,12,20H,10-11,19H2,1-5H3
InChIKeyCSKTXQYJFFJZOM-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.79
Rot. Bonds5

About 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one

5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one (PubChem CID 67213455) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one
PubChem CID67213455
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one
SMILESCC(C)CN1NC(c2ccc(S(C)(=O)=O)cc2)=C(CN)C(C)(C)C1=O
InChIInChI=1S/C18H27N3O3S/c1-12(2)11-21-17(22)18(3,4)15(10-19)16(20-21)13-6-8-14(9-7-13)25(5,23)24/h6-9,12,20H,10-11,19H2,1-5H3
InChIKeyCSKTXQYJFFJZOM-UHFFFAOYSA-N
XLogP1.79
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one?
The IUPAC name of 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one (CID 67213455) is 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one.
What is the SMILES notation for 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one?
The canonical SMILES for 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one is CC(C)CN1NC(c2ccc(S(C)(=O)=O)cc2)=C(CN)C(C)(C)C1=O.
What is the InChIKey of 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one?
The InChIKey is CSKTXQYJFFJZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-12(2)11-21-17(22)18(3,4)15(10-19)16(20-21)13-6-8-14(9-7-13)25(5,23)24/h6-9,12,20H,10-11,19H2,1-5H3.
What are the key properties of 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one?
5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one has a molecular weight of 365.50 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4,4-dimethyl-2-(2-methylpropyl)-6-(4-methylsulfonylphenyl)-1H-pyridazin-3-one is sourced from PubChem (CID 67213455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).