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

C12H10Cl2N2OS — CID 135402771

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C12H10Cl2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyKHCQQSYASBUDKN-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.39
Rot. Bonds3

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

4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402771) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402771
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C12H10Cl2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17)
InChIKeyKHCQQSYASBUDKN-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
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-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
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-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
CID 136504303
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136504304
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-2-[(1R)-1-methylpropyl]sulfanyl-1H-pyrimidin-6-one
CID 136624365
4-[(1R)-1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136624367

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 135402771) is 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is KHCQQSYASBUDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-18-12-15-7(6-11(17)16-12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,15,16,17).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 301.20 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).