4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one

C23H24Cl2N2O2S — CID 135797286

IUPAC4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCCSc2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H24Cl2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4,7-12,14H,5-6,13H2,1-3H3,(H,26,27,28)
InChIKeyBVOQLCJSRMHJQY-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.27
Rot. Bonds8

About 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one

4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797286) has the molecular formula C23H24Cl2N2O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135797286
Molecular FormulaC23H24Cl2N2O2S
Molecular Weight463.43 g/mol
Exact Mass462.09
IUPAC Name4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(CCCSc2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H24Cl2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4,7-12,14H,5-6,13H2,1-3H3,(H,26,27,28)
InChIKeyBVOQLCJSRMHJQY-UHFFFAOYSA-N
XLogP6.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one (CID 135797286) is 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one is COc1ccc(CCCSc2nc(C(C)c3c(Cl)cccc3Cl)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is BVOQLCJSRMHJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4,7-12,14H,5-6,13H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one?
4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 463.43 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorophenyl)ethyl]-2-[3-(4-methoxyphenyl)propylsulfanyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).