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'}

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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).