3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one

C22H17ClN4OS — CID 1484999

IUPAC3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one
SMILESCc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4cccc(Cl)c4)n3)n2)cc1
InChIInChI=1S/C22H17ClN4OS/c1-15-5-7-18(8-6-15)27-12-10-20(28)21(26-27)19-9-11-24-22(25-19)29-14-16-3-2-4-17(23)13-16/h2-13H,14H2,1H3
InChIKeyIYZBNVVKZHSMLU-UHFFFAOYSA-N
MW420.93 g/mol
LogP4.94
Rot. Bonds5

About 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one

3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one (PubChem CID 1484999) has the molecular formula C22H17ClN4OS and a molecular weight of 420.93 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one
PubChem CID1484999
Molecular FormulaC22H17ClN4OS
Molecular Weight420.93 g/mol
Exact Mass420.08
IUPAC Name3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one
SMILESCc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4cccc(Cl)c4)n3)n2)cc1
InChIInChI=1S/C22H17ClN4OS/c1-15-5-7-18(8-6-15)27-12-10-20(28)21(26-27)19-9-11-24-22(25-19)29-14-16-3-2-4-17(23)13-16/h2-13H,14H2,1H3
InChIKeyIYZBNVVKZHSMLU-UHFFFAOYSA-N
XLogP4.94
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one?
The IUPAC name of 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one (CID 1484999) is 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one?
The canonical SMILES for 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one is Cc1ccc(-n2ccc(=O)c(-c3ccnc(SCc4cccc(Cl)c4)n3)n2)cc1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one?
The InChIKey is IYZBNVVKZHSMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4OS/c1-15-5-7-18(8-6-15)27-12-10-20(28)21(26-27)19-9-11-24-22(25-19)29-14-16-3-2-4-17(23)13-16/h2-13H,14H2,1H3.
What are the key properties of 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one?
3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one has a molecular weight of 420.93 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]-1-(4-methylphenyl)pyridazin-4-one is sourced from PubChem (CID 1484999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).