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

C12H10Cl2N2OS — CID 135473089

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-5-11(17)16-12(15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyAXQBZGHDAKYMPZ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.68
Rot. Bonds3

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

2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135473089) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135473089
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C12H10Cl2N2OS/c1-7-5-11(17)16-12(15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17)
InChIKeyAXQBZGHDAKYMPZ-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-[[2-chloro-6-[1-(diethylamino)ethenyl]phenyl]methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136618585
2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 159969923
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907
2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135418993
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
4-methyl-2-[(4-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135559183
4-benzyl-2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-1H-imidazole
CID 7250899
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[(2,6-dichlorophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 39536357
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135924677
methyl 2-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetate
CID 137001452
4-methyl-2-[(4-methyl-1H-pyrazol-5-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 139472125

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 135473089) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is AXQBZGHDAKYMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-7-5-11(17)16-12(15-7)18-6-8-9(13)3-2-4-10(8)14/h2-5H,6H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2,6-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-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135473089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).