4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one

C12H9F3N2O2S — CID 63611780

IUPAC4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1c(O)nc(-c2ccc(SC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O2S/c1-6-10(18)16-9(17-11(6)19)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H2,16,17,18,19)
InChIKeyPYUITFDNOQUFFO-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.06
Rot. Bonds2

About 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one

4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 63611780) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
PubChem CID63611780
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1c(O)nc(-c2ccc(SC(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O2S/c1-6-10(18)16-9(17-11(6)19)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H2,16,17,18,19)
InChIKeyPYUITFDNOQUFFO-UHFFFAOYSA-N
XLogP3.06
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(Benzylsulfanyl)-2-phenyl-5-(trifluoromethyl)pyrimidin-4-ol
CID 3591920
5-Fluoro-6-hydroxy-2-phenylpyrimidin-4(3H)-one
CID 13580931
4-tert-butylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
CID 134921068
4-hydroxy-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 55215283
5-fluoro-2-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 58134228
2-(4-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 58134552
2-(3-fluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613785
5-ethyl-4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 15477089
2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one
CID 43654645
2-(3-fluorophenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 55216243
2-(3-fluorophenyl)-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 55217209
2-(3,5-difluorophenyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 55217789

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one (CID 63611780) is 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is Cc1c(O)nc(-c2ccc(SC(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is PYUITFDNOQUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-6-10(18)16-9(17-11(6)19)7-2-4-8(5-3-7)20-12(13,14)15/h2-5H,1H3,(H2,16,17,18,19).
What are the key properties of 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 302.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 63611780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).