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

C26H32FN5O2S — CID 18470527

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C26H32FN5O2S/c1-2-3-4-5-6-7-12-30-24(33)17-32-16-22(13-21-14-28-19-29-15-21)25(34)31-26(32)35-18-20-8-10-23(27)11-9-20/h8-11,14-16,19H,2-7,12-13,17-18H2,1H3,(H,30,33)
InChIKeyBBBNQDNNKDVNPO-UHFFFAOYSA-N
MW497.64 g/mol
LogP4.53
Rot. Bonds14

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide (PubChem CID 18470527) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide
PubChem CID18470527
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide
SMILESCCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C26H32FN5O2S/c1-2-3-4-5-6-7-12-30-24(33)17-32-16-22(13-21-14-28-19-29-15-21)25(34)31-26(32)35-18-20-8-10-23(27)11-9-20/h8-11,14-16,19H,2-7,12-13,17-18H2,1H3,(H,30,33)
InChIKeyBBBNQDNNKDVNPO-UHFFFAOYSA-N
XLogP4.53
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide (CID 18470527) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide is CCCCCCCCNC(=O)Cn1cc(Cc2cncnc2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide?
The InChIKey is BBBNQDNNKDVNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-2-3-4-5-6-7-12-30-24(33)17-32-16-22(13-21-14-28-19-29-15-21)25(34)31-26(32)35-18-20-8-10-23(27)11-9-20/h8-11,14-16,19H,2-7,12-13,17-18H2,1H3,(H,30,33).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide?
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide has a molecular weight of 497.64 g/mol, XLogP of 4.53, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-octylacetamide is sourced from PubChem (CID 18470527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).