4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

C15H15F3N2OS — CID 134921068

IUPAC4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)Sc1nc(-c2ccccc2)[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H15F3N2OS/c1-14(2,3)22-13-10(15(16,17)18)12(21)19-11(20-13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,19,20,21)
InChIKeyLAVMZVDQCPWAEA-UHFFFAOYSA-N
MW328.36 g/mol
LogP4.35
Rot. Bonds2

About 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one

4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 134921068) has the molecular formula C15H15F3N2OS and a molecular weight of 328.36 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID134921068
Molecular FormulaC15H15F3N2OS
Molecular Weight328.36 g/mol
Exact Mass328.09
IUPAC Name4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)Sc1nc(-c2ccccc2)[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C15H15F3N2OS/c1-14(2,3)22-13-10(15(16,17)18)12(21)19-11(20-13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,19,20,21)
InChIKeyLAVMZVDQCPWAEA-UHFFFAOYSA-N
XLogP4.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Xav-939
CID 135418940
6-Methyl-2-phenylpyrimidin-4-ol
CID 135448999
6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
1-[4-(Methylthio)-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinyl]ethanone
CID 756861
4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 135410007
6-(Nonafluorobutyl)-2-phenylpyrimidin-4(3H)-one
CID 135446520
6-(Benzylsulfanyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-ol
CID 661959
6-Methyl-5-(2-methylprop-2-en-1-yl)-2-phenylpyrimidin-4-ol
CID 135449249
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-thiopyrano[3,2-D]pyrimidin-4(6H)-one
CID 135741892
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 134921068) is 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is CC(C)(C)Sc1nc(-c2ccccc2)[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LAVMZVDQCPWAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2OS/c1-14(2,3)22-13-10(15(16,17)18)12(21)19-11(20-13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,19,20,21).
What are the key properties of 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 328.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 134921068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).