2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one

C18H20Cl2N2OS — CID 135443782

IUPAC2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCCC2)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H20Cl2N2OS/c1-11(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)
InChIKeyHSHJKGUWDKXHOE-UHFFFAOYSA-N
MW383.34 g/mol
LogP5.65
Rot. Bonds4

About 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one

2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one (PubChem CID 135443782) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one
PubChem CID135443782
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one
SMILESCC(c1cc(=O)[nH]c(SC2CCCCC2)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H20Cl2N2OS/c1-11(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)
InChIKeyHSHJKGUWDKXHOE-UHFFFAOYSA-N
XLogP5.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one (CID 135443782) is 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one is CC(c1cc(=O)[nH]c(SC2CCCCC2)n1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one?
The InChIKey is HSHJKGUWDKXHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c1-11(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23).
What are the key properties of 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one has a molecular weight of 383.34 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135443782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).