4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one

C18H24N2OS — CID 135511185

IUPAC4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(Cc2ccccc2)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C18H24N2OS/c1-4-9-15-16(12-14-10-7-6-8-11-14)19-18(20-17(15)21)22-13(3)5-2/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,19,20,21)
InChIKeyFRJNTKMHUARSCC-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.20
Rot. Bonds7

About 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one

4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one (PubChem CID 135511185) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
PubChem CID135511185
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
SMILESCCCc1c(Cc2ccccc2)nc(SC(C)CC)[nH]c1=O
InChIInChI=1S/C18H24N2OS/c1-4-9-15-16(12-14-10-7-6-8-11-14)19-18(20-17(15)21)22-13(3)5-2/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,19,20,21)
InChIKeyFRJNTKMHUARSCC-UHFFFAOYSA-N
XLogP4.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402793
4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135402792
5-benzyl-2-butan-2-ylsulfanyl-4-propan-2-yl-1H-imidazole
CID 11066132
5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 801753
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-1H-pyrimidin-6-one
CID 136624358
2-amino-4-benzyl-5-(2-hydroxypropyl)-1H-pyrimidin-6-one
CID 135459458
2-butan-2-ylsulfanyl-4-(cyclohexylmethyl)-5-ethyl-1H-pyrimidin-6-one
CID 135955699
6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135483794
5-benzyl-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135422583

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one (CID 135511185) is 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one is CCCc1c(Cc2ccccc2)nc(SC(C)CC)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one?
The InChIKey is FRJNTKMHUARSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-4-9-15-16(12-14-10-7-6-8-11-14)19-18(20-17(15)21)22-13(3)5-2/h6-8,10-11,13H,4-5,9,12H2,1-3H3,(H,19,20,21).
What are the key properties of 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one?
4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one has a molecular weight of 316.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135511185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).