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

C17H18Cl2N2OS — CID 135402776

IUPAC2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H18Cl2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKeyANJWDLPRKFUSOO-UHFFFAOYSA-N
MW369.32 g/mol
LogP5.09
Rot. Bonds4

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

2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402776) has the molecular formula C17H18Cl2N2OS and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402776
Molecular FormulaC17H18Cl2N2OS
Molecular Weight369.32 g/mol
Exact Mass368.05
IUPAC Name2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)[nH]1
InChIInChI=1S/C17H18Cl2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKeyANJWDLPRKFUSOO-UHFFFAOYSA-N
XLogP5.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504301
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-1H-pyrimidin-6-one
CID 136504302
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
CID 136504303
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136504304

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402776) is 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is O=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCCC2)[nH]1.
What is the InChIKey of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is ANJWDLPRKFUSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22).
What are the key properties of 2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 369.32 g/mol, XLogP of 5.09, 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]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).