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

C17H28N2OS — CID 135955699

IUPAC2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C17H28N2OS/c1-4-12(3)21-17-18-15(14(5-2)16(20)19-17)11-13-9-7-6-8-10-13/h12-13H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyWJRWSTKTYDYVIM-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.35
Rot. Bonds6

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

2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 135955699) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID135955699
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(CC2CCCCC2)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C17H28N2OS/c1-4-12(3)21-17-18-15(14(5-2)16(20)19-17)11-13-9-7-6-8-10-13/h12-13H,4-11H2,1-3H3,(H,18,19,20)
InChIKeyWJRWSTKTYDYVIM-UHFFFAOYSA-N
XLogP4.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one (CID 135955699) is 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(CC2CCCCC2)nc(SC(C)CC)[nH]c1=O.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is WJRWSTKTYDYVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-4-12(3)21-17-18-15(14(5-2)16(20)19-17)11-13-9-7-6-8-10-13/h12-13H,4-11H2,1-3H3,(H,18,19,20).
What are the key properties of 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 308.49 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135955699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).