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

C22H22Cl2N2O3S — CID 135797318

IUPAC4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(COCCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22Cl2N2O3S/c1-14-20(12-17-18(23)4-3-5-19(17)24)25-22(26-21(14)27)30-11-10-29-13-15-6-8-16(28-2)9-7-15/h3-9H,10-13H2,1-2H3,(H,25,26,27)
InChIKeyYEPKQWDTDDIEQL-UHFFFAOYSA-N
MW465.40 g/mol
LogP5.29
Rot. Bonds9

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

4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797318) has the molecular formula C22H22Cl2N2O3S and a molecular weight of 465.40 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135797318
Molecular FormulaC22H22Cl2N2O3S
Molecular Weight465.40 g/mol
Exact Mass464.07
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(COCCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C22H22Cl2N2O3S/c1-14-20(12-17-18(23)4-3-5-19(17)24)25-22(26-21(14)27)30-11-10-29-13-15-6-8-16(28-2)9-7-15/h3-9H,10-13H2,1-2H3,(H,25,26,27)
InChIKeyYEPKQWDTDDIEQL-UHFFFAOYSA-N
XLogP5.29
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-[(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)methylsulfonyl]-5-methyl-1H-pyrimidin-6-one
CID 135446044
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-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135797318) is 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(COCCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is YEPKQWDTDDIEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O3S/c1-14-20(12-17-18(23)4-3-5-19(17)24)25-22(26-21(14)27)30-11-10-29-13-15-6-8-16(28-2)9-7-15/h3-9H,10-13H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-2-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 465.40 g/mol, XLogP of 5.29, 9 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-[2-[(4-methoxyphenyl)methoxy]ethylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).