5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one

C31H34FN3O2S — CID 18470459

IUPAC5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccc(F)cc2)ncc1Cc1ccn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C31H34FN3O2S/c32-28-15-13-24(14-16-28)10-6-3-1-2-4-9-19-38-31-33-22-27(30(37)34-31)20-26-17-18-35(29(36)21-26)23-25-11-7-5-8-12-25/h5,7-8,11-18,21-22H,1-4,6,9-10,19-20,23H2,(H,33,34,37)
InChIKeyUAFNYCLNXKIGPC-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.39
Rot. Bonds14

About 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one

5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 18470459) has the molecular formula C31H34FN3O2S and a molecular weight of 531.70 g/mol. Its IUPAC name is 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one
PubChem CID18470459
Molecular FormulaC31H34FN3O2S
Molecular Weight531.70 g/mol
Exact Mass531.24
IUPAC Name5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccc(F)cc2)ncc1Cc1ccn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C31H34FN3O2S/c32-28-15-13-24(14-16-28)10-6-3-1-2-4-9-19-38-31-33-22-27(30(37)34-31)20-26-17-18-35(29(36)21-26)23-25-11-7-5-8-12-25/h5,7-8,11-18,21-22H,1-4,6,9-10,19-20,23H2,(H,33,34,37)
InChIKeyUAFNYCLNXKIGPC-UHFFFAOYSA-N
XLogP6.39
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470272
5-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
CID 59900352
5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 11139002
2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470140
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
3-[(4-fluorophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090110
4-[(4-fluorophenyl)methoxy]-1-[(4-fluorophenyl)methyl]pyridin-2-one
CID 22050569
1-fluoro-4-[5-[5-(4-fluorophenyl)pentylsulfanyl]pentyl]benzene
CID 164522960
3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413834
3-[[4-fluoro-5-[5-(4-fluorophenyl)pentylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
CID 90218748
5-(5-phenylpentyl)-1H-imidazol-2-amine
CID 46848173
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-5-[[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxo-1H-pyrimidin-5-yl]methyl]-1H-pyrimidin-6-one
CID 175674931

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one (CID 18470459) is 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2ccc(F)cc2)ncc1Cc1ccn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is UAFNYCLNXKIGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O2S/c32-28-15-13-24(14-16-28)10-6-3-1-2-4-9-19-38-31-33-22-27(30(37)34-31)20-26-17-18-35(29(36)21-26)23-25-11-7-5-8-12-25/h5,7-8,11-18,21-22H,1-4,6,9-10,19-20,23H2,(H,33,34,37).
What are the key properties of 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one?
5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 531.70 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 18470459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).