5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

C28H37N3O2S — CID 18470251

IUPAC5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O
InChIInChI=1S/C28H37N3O2S/c1-2-3-17-31-18-16-24(21-26(31)32)20-25-22-29-28(30-27(25)33)34-19-12-7-5-4-6-9-13-23-14-10-8-11-15-23/h8,10-11,14-16,18,21-22H,2-7,9,12-13,17,19-20H2,1H3,(H,29,30,33)
InChIKeyYTYAAWYKHMDVFG-UHFFFAOYSA-N
MW479.69 g/mol
LogP6.00
Rot. Bonds15

About 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470251) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470251
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O
InChIInChI=1S/C28H37N3O2S/c1-2-3-17-31-18-16-24(21-26(31)32)20-25-22-29-28(30-27(25)33)34-19-12-7-5-4-6-9-13-23-14-10-8-11-15-23/h8,10-11,14-16,18,21-22H,2-7,9,12-13,17,19-20H2,1H3,(H,29,30,33)
InChIKeyYTYAAWYKHMDVFG-UHFFFAOYSA-N
XLogP6.00
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470251) is 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is CCCCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O.
What is the InChIKey of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is YTYAAWYKHMDVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-2-3-17-31-18-16-24(21-26(31)32)20-25-22-29-28(30-27(25)33)34-19-12-7-5-4-6-9-13-23-14-10-8-11-15-23/h8,10-11,14-16,18,21-22H,2-7,9,12-13,17,19-20H2,1H3,(H,29,30,33).
What are the key properties of 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 479.69 g/mol, XLogP of 6.00, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).