2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C12H10Cl2N2OS — CID 135406358

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyKRJUHUSHCGJTSC-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.68
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135406358) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135406358
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyKRJUHUSHCGJTSC-UHFFFAOYSA-N
XLogP3.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
2-[(4-Chlorophenyl)methylthio]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412054
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504301
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-1H-pyrimidin-6-one
CID 136504302
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-2-[(1R)-1-methylpropyl]sulfanyl-1H-pyrimidin-6-one
CID 136624365
3-((2,4-dichlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135444804

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135406358) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is KRJUHUSHCGJTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-7-4-11(17)16-12(15-7)18-6-8-2-3-9(13)5-10(8)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 301.20 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135406358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).