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

C18H13F3N2OS — CID 3591920

IUPAC4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)nc(SCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H13F3N2OS/c19-18(20,21)14-16(24)22-15(13-9-5-2-6-10-13)23-17(14)25-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,22,23,24)
InChIKeyXMCOBXDFCGWJRF-UHFFFAOYSA-N
MW362.38 g/mol
LogP4.75
Rot. Bonds4

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

4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 3591920) has the molecular formula C18H13F3N2OS and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID3591920
Molecular FormulaC18H13F3N2OS
Molecular Weight362.38 g/mol
Exact Mass362.07
IUPAC Name4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccccc2)nc(SCc2ccccc2)c1C(F)(F)F
InChIInChI=1S/C18H13F3N2OS/c19-18(20,21)14-16(24)22-15(13-9-5-2-6-10-13)23-17(14)25-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,22,23,24)
InChIKeyXMCOBXDFCGWJRF-UHFFFAOYSA-N
XLogP4.75
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Xav-939
CID 135418940
3-benzyl-5-(2-fluorophenyl)-2-thioxo-2,3-dihydro[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 135416653
5-Methyl-2,6-diphenyl-4-pyrimidinol
CID 135401354
6-(Benzylsulfanyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-ol
CID 661959
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-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135907765
2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135472888
4-(Methylthio)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 725109
4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545012
2-(4-fluorophenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 139229667

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one (CID 3591920) is 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccccc2)nc(SCc2ccccc2)c1C(F)(F)F.
What is the InChIKey of 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is XMCOBXDFCGWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2OS/c19-18(20,21)14-16(24)22-15(13-9-5-2-6-10-13)23-17(14)25-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,22,23,24).
What are the key properties of 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one?
4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 362.38 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-phenyl-5-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 3591920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).