4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C19H13F2N3O2S — CID 147810042

IUPAC4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cc2ccccc2)nc(SCc2cc(F)c(O)c(F)c2)[nH]c1=O
InChIInChI=1S/C19H13F2N3O2S/c20-14-6-12(7-15(21)17(14)25)10-27-19-23-16(13(9-22)18(26)24-19)8-11-4-2-1-3-5-11/h1-7,25H,8,10H2,(H,23,24,26)
InChIKeyHNERSPAFCUTFPU-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.51
Rot. Bonds5

About 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 147810042) has the molecular formula C19H13F2N3O2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID147810042
Molecular FormulaC19H13F2N3O2S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cc2ccccc2)nc(SCc2cc(F)c(O)c(F)c2)[nH]c1=O
InChIInChI=1S/C19H13F2N3O2S/c20-14-6-12(7-15(21)17(14)25)10-27-19-23-16(13(9-22)18(26)24-19)8-11-4-2-1-3-5-11/h1-7,25H,8,10H2,(H,23,24,26)
InChIKeyHNERSPAFCUTFPU-UHFFFAOYSA-N
XLogP3.51
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-cyanophenyl)methylsulfanyl]-6-oxo-4-propyl-1H-pyrimidine-5-carbonitrile
CID 136924180
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
2-benzylsulfanyl-4-cyclohexyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434170
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 17019865
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135410602
benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552814
2-[(4-nitrophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile;hydrochloride
CID 163326093
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135537593
2-[5-cyano-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 135907817

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 147810042) is 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(Cc2ccccc2)nc(SCc2cc(F)c(O)c(F)c2)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is HNERSPAFCUTFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O2S/c20-14-6-12(7-15(21)17(14)25)10-27-19-23-16(13(9-22)18(26)24-19)8-11-4-2-1-3-5-11/h1-7,25H,8,10H2,(H,23,24,26).
What are the key properties of 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 385.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[(3,5-difluoro-4-hydroxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 147810042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).