4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one

C20H18Cl2N2O4S — CID 135446044

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CS(=O)(=O)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H18Cl2N2O4S/c1-12-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(12)25)29(26,27)11-13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyOZQXOGKLEVHUAV-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.96
Rot. Bonds6

About 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one

4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135446044) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135446044
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CS(=O)(=O)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H18Cl2N2O4S/c1-12-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(12)25)29(26,27)11-13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyOZQXOGKLEVHUAV-UHFFFAOYSA-N
XLogP3.96
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465421
4-[(2,6-dichlorophenyl)methyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465422
4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797286
4-[1-(2,6-dichlorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797335
4-[(2,6-dichlorophenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949019
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949032
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797262
4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797318
4-[(2,6-dichlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135428007
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135438344
4-[(2,6-dichlorophenyl)methyl]-2-[(4-ethoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135438345
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135465413

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one (CID 135446044) is 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CS(=O)(=O)c2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is OZQXOGKLEVHUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-12-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(12)25)29(26,27)11-13-6-8-14(28-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 453.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).