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

C18H20Cl2N2OS — CID 135402787

IUPAC2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H20Cl2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,21,22,23)
InChIKeyHZWGTHFFPVMGKI-UHFFFAOYSA-N
MW383.34 g/mol
LogP5.40
Rot. Bonds4

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

2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402787) has the molecular formula C18H20Cl2N2OS and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135402787
Molecular FormulaC18H20Cl2N2OS
Molecular Weight383.34 g/mol
Exact Mass382.07
IUPAC Name2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H20Cl2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,21,22,23)
InChIKeyHZWGTHFFPVMGKI-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135402787) is 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)[nH]c1=O.
What is the InChIKey of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is HZWGTHFFPVMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2OS/c1-11-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(11)23)24-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H,21,22,23).
What are the key properties of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 383.34 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).