5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one

C20H15N3O2S — CID 21354219

IUPAC5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one
SMILESCOc1ccc(-c2c(=O)ncn3nc(Sc4ccccc4)ccc23)cc1
InChIInChI=1S/C20H15N3O2S/c1-25-15-9-7-14(8-10-15)19-17-11-12-18(22-23(17)13-21-20(19)24)26-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyYYQVWVIXANHAAH-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.92
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one

5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one (PubChem CID 21354219) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one
PubChem CID21354219
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one
SMILESCOc1ccc(-c2c(=O)ncn3nc(Sc4ccccc4)ccc23)cc1
InChIInChI=1S/C20H15N3O2S/c1-25-15-9-7-14(8-10-15)19-17-11-12-18(22-23(17)13-21-20(19)24)26-16-5-3-2-4-6-16/h2-13H,1H3
InChIKeyYYQVWVIXANHAAH-UHFFFAOYSA-N
XLogP3.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one (CID 21354219) is 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one is COc1ccc(-c2c(=O)ncn3nc(Sc4ccccc4)ccc23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one?
The InChIKey is YYQVWVIXANHAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c1-25-15-9-7-14(8-10-15)19-17-11-12-18(22-23(17)13-21-20(19)24)26-16-5-3-2-4-6-16/h2-13H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one?
5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one has a molecular weight of 361.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenylsulfanylpyrimido[1,6-b]pyridazin-6-one is sourced from PubChem (CID 21354219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).