4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one

C19H15N5OS — CID 10021488

IUPAC4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1CCSc1ncccn1
InChIInChI=1S/C19H15N5OS/c25-18-16-7-2-1-6-15(16)17(14-5-3-8-20-13-14)23-24(18)11-12-26-19-21-9-4-10-22-19/h1-10,13H,11-12H2
InChIKeyFQXIKALNXKCYKQ-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.04
Rot. Bonds5

About 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one

4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one (PubChem CID 10021488) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one.

Molecular Properties

Compound Name4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one
PubChem CID10021488
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cccnc2)nn1CCSc1ncccn1
InChIInChI=1S/C19H15N5OS/c25-18-16-7-2-1-6-15(16)17(14-5-3-8-20-13-14)23-24(18)11-12-26-19-21-9-4-10-22-19/h1-10,13H,11-12H2
InChIKeyFQXIKALNXKCYKQ-UHFFFAOYSA-N
XLogP3.04
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-phenylsulfanylethyl)-4-pyridin-3-ylphthalazin-1-one
CID 11725990
4-(1-oxo-4-pyridin-3-ylphthalazin-2-yl)butanoyl chloride
CID 10314393
2-methyl-4-pyridin-3-ylphthalazin-1-one
CID 10060065
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401
dimethyl-[2-(1-oxo-4-phenylphthalazin-2-yl)ethyl]azanium chloride
CID 43834263
2-(4-fluorophenyl)-4-pyridin-3-ylphthalazin-1-one
CID 22079223
2-(3-chloropropyl)-4-(3-fluorophenyl)phthalazin-1-one
CID 142711548
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
2-butyl-4-(3-chlorophenyl)phthalazin-1-one
CID 86166030
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
CID 10473677

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one?
The IUPAC name of 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one (CID 10021488) is 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one.
What is the SMILES notation for 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one?
The canonical SMILES for 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one is O=c1c2ccccc2c(-c2cccnc2)nn1CCSc1ncccn1.
What is the InChIKey of 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one?
The InChIKey is FQXIKALNXKCYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c25-18-16-7-2-1-6-15(16)17(14-5-3-8-20-13-14)23-24(18)11-12-26-19-21-9-4-10-22-19/h1-10,13H,11-12H2.
What are the key properties of 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one?
4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one has a molecular weight of 361.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-2-(2-pyrimidin-2-ylsulfanylethyl)phthalazin-1-one is sourced from PubChem (CID 10021488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).