2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one

C24H19ClN2OS — CID 7748642

IUPAC2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C24H19ClN2OS/c25-21-14-8-7-13-20(21)16-27-23(28)15-22(19-11-5-2-6-12-19)26-24(27)29-17-18-9-3-1-4-10-18/h1-15H,16-17H2
InChIKeyALDRQJZZANXIQI-UHFFFAOYSA-N
MW418.95 g/mol
LogP5.90
Rot. Bonds6

About 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one

2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one (PubChem CID 7748642) has the molecular formula C24H19ClN2OS and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
PubChem CID7748642
Molecular FormulaC24H19ClN2OS
Molecular Weight418.95 g/mol
Exact Mass418.09
IUPAC Name2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one
SMILESO=c1cc(-c2ccccc2)nc(SCc2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C24H19ClN2OS/c25-21-14-8-7-13-20(21)16-27-23(28)15-22(19-11-5-2-6-12-19)26-24(27)29-17-18-9-3-1-4-10-18/h1-15H,16-17H2
InChIKeyALDRQJZZANXIQI-UHFFFAOYSA-N
XLogP5.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
3-[(4-methylphenyl)methyl]-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748815
3-[(2-chloro-6-fluorophenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748257
2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-3-(naphthalen-1-ylmethyl)pyrimidin-4-one
CID 7748728
3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748253
4-[[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 24526797
2-[6-oxo-4-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]acetamide
CID 7748819
3-[(2,6-dichlorophenyl)methyl]-2-methyl-6-phenylpyrimidin-4-one
CID 7747856
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
3-methyl-6-phenyl-2-(2-phenylethylsulfanyl)pyrimidin-4-one
CID 7748818
1-benzyl-7-phenyl-2,3-dihydroimidazo[1,2-a]pyrimidin-5-one
CID 11460869
2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
CID 16642955

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one (CID 7748642) is 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one is O=c1cc(-c2ccccc2)nc(SCc2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one?
The InChIKey is ALDRQJZZANXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2OS/c25-21-14-8-7-13-20(21)16-27-23(28)15-22(19-11-5-2-6-12-19)26-24(27)29-17-18-9-3-1-4-10-18/h1-15H,16-17H2.
What are the key properties of 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one?
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one has a molecular weight of 418.95 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]-6-phenylpyrimidin-4-one is sourced from PubChem (CID 7748642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).