4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide

C28H36FN5O2S — CID 18470590

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide
SMILESCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O2S/c1-2-3-4-5-6-7-14-32-26(35)9-8-15-34-19-24(16-23-17-30-21-31-18-23)27(36)33-28(34)37-20-22-10-12-25(29)13-11-22/h10-13,17-19,21H,2-9,14-16,20H2,1H3,(H,32,35)
InChIKeyJQOOODHVNHEKDX-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.31
Rot. Bonds16

About 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide (PubChem CID 18470590) has the molecular formula C28H36FN5O2S and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide
PubChem CID18470590
Molecular FormulaC28H36FN5O2S
Molecular Weight525.69 g/mol
Exact Mass525.26
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide
SMILESCCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C28H36FN5O2S/c1-2-3-4-5-6-7-14-32-26(35)9-8-15-34-19-24(16-23-17-30-21-31-18-23)27(36)33-28(34)37-20-22-10-12-25(29)13-11-22/h10-13,17-19,21H,2-9,14-16,20H2,1H3,(H,32,35)
InChIKeyJQOOODHVNHEKDX-UHFFFAOYSA-N
XLogP5.31
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]butanamide
CID 9917750
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-((E)-octadec-9-enyl)-butyramide
CID 10394633
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-acetamide
CID 18470090
N-Decyl-4-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-butyramide
CID 18470395
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18470455
N-Dodecyl-2-[2-(4-fluoro-benzylsulfanyl)-5-(2-methoxy-pyrimidin-5-ylmethyl)-4-oxo-4H-pyrimidin-1-yl]-N-methyl-acetamide
CID 18540820
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-fluorophenyl)phenyl]methyl]-N-methylacetamide
CID 21936282
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[(Z)-octadec-9-enyl]acetamide
CID 59900388
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 9840384
4-[2-(4-Fluoro-benzylsulfanyl)-4-oxo-5-pyrimidin-5-ylmethyl-4H-pyrimidin-1-yl]-N-heptyl-butyramide
CID 12051594
2-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-octylacetamide
CID 17899988
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1-undecyl-1H-pyrimidin-4-one
CID 18470168

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide (CID 18470590) is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide is CCCCCCCCNC(=O)CCCn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide?
The InChIKey is JQOOODHVNHEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O2S/c1-2-3-4-5-6-7-14-32-26(35)9-8-15-34-19-24(16-23-17-30-21-31-18-23)27(36)33-28(34)37-20-22-10-12-25(29)13-11-22/h10-13,17-19,21H,2-9,14-16,20H2,1H3,(H,32,35).
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide?
4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide has a molecular weight of 525.69 g/mol, XLogP of 5.31, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylbutanamide is sourced from PubChem (CID 18470590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).