2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one

C20H26N2OS — CID 135955698

IUPAC2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H26N2OS/c1-2-17-18(13-15-9-5-3-6-10-15)21-20(22-19(17)23)24-14-16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,21,22,23)
InChIKeyYOFBEVYSZVRZMO-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.75
Rot. Bonds6

About 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one

2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 135955698) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID135955698
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C20H26N2OS/c1-2-17-18(13-15-9-5-3-6-10-15)21-20(22-19(17)23)24-14-16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,21,22,23)
InChIKeyYOFBEVYSZVRZMO-UHFFFAOYSA-N
XLogP4.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 135955698) is 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is YOFBEVYSZVRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-2-17-18(13-15-9-5-3-6-10-15)21-20(22-19(17)23)24-14-16-11-7-4-8-12-16/h4,7-8,11-12,15H,2-3,5-6,9-10,13-14H2,1H3,(H,21,22,23).
What are the key properties of 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 342.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).