6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile

C25H16F3N3O2S — CID 136968977

IUPAC6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)nc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C25H16F3N3O2S/c26-25(27,28)18-10-6-16(7-11-18)15-34-24-30-22(21(14-29)23(32)31-24)17-8-12-20(13-9-17)33-19-4-2-1-3-5-19/h1-13H,15H2,(H,30,31,32)
InChIKeyATGWQBMOQANJTB-UHFFFAOYSA-N
MW479.48 g/mol
LogP6.41
Rot. Bonds6

About 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile

6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 136968977) has the molecular formula C25H16F3N3O2S and a molecular weight of 479.48 g/mol. Its IUPAC name is 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
PubChem CID136968977
Molecular FormulaC25H16F3N3O2S
Molecular Weight479.48 g/mol
Exact Mass479.09
IUPAC Name6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)nc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C25H16F3N3O2S/c26-25(27,28)18-10-6-16(7-11-18)15-34-24-30-22(21(14-29)23(32)31-24)17-8-12-20(13-9-17)33-19-4-2-1-3-5-19/h1-13H,15H2,(H,30,31,32)
InChIKeyATGWQBMOQANJTB-UHFFFAOYSA-N
XLogP6.41
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
2-[[4-[[5-isocyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137100564
2-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135517764
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590233
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590015
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile (CID 136968977) is 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is ATGWQBMOQANJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2S/c26-25(27,28)18-10-6-16(7-11-18)15-34-24-30-22(21(14-29)23(32)31-24)17-8-12-20(13-9-17)33-19-4-2-1-3-5-19/h1-13H,15H2,(H,30,31,32).
What are the key properties of 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 479.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 136968977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).