2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H11F3N2O2S — CID 136794905

IUPAC2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ccc(CO)cc2)[nH]1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)10-5-11(20)18-12(17-10)21-7-9-3-1-8(6-19)2-4-9/h1-5,19H,6-7H2,(H,17,18,20)
InChIKeyKZCYHSMNEMRZJS-UHFFFAOYSA-N
MW316.30 g/mol
LogP2.57
Rot. Bonds4

About 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136794905) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136794905
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(SCc2ccc(CO)cc2)[nH]1
InChIInChI=1S/C13H11F3N2O2S/c14-13(15,16)10-5-11(20)18-12(17-10)21-7-9-3-1-8(6-19)2-4-9/h1-5,19H,6-7H2,(H,17,18,20)
InChIKeyKZCYHSMNEMRZJS-UHFFFAOYSA-N
XLogP2.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136706587
methyl 5-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 135561706
2-[(2-bromophenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 154860302
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
2-(3-aminopropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136923310
2-(2-oxo-2-pyridin-3-ylethyl)sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 146025397
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797619
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 174233589
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 19643963
2-(2-phenoxyethylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797551
2-(3-phenoxypropylsulfanyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136797626
N,N-bis(2-methylpropyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136797616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136794905) is 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(SCc2ccc(CO)cc2)[nH]1.
What is the InChIKey of 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is KZCYHSMNEMRZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c14-13(15,16)10-5-11(20)18-12(17-10)21-7-9-3-1-8(6-19)2-4-9/h1-5,19H,6-7H2,(H,17,18,20).
What are the key properties of 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 316.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136794905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).