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

C25H31N3O2S — CID 18470283

IUPAC5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O
InChIInChI=1S/C25H31N3O2S/c1-28-15-14-21(18-23(28)29)17-22-19-26-25(27-24(22)30)31-16-10-5-3-2-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,26,27,30)
InChIKeyASUOIUZBYGTPJL-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.73
Rot. Bonds12

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

5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470283) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470283
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O
InChIInChI=1S/C25H31N3O2S/c1-28-15-14-21(18-23(28)29)17-22-19-26-25(27-24(22)30)31-16-10-5-3-2-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,26,27,30)
InChIKeyASUOIUZBYGTPJL-UHFFFAOYSA-N
XLogP4.73
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.73
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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Related Compounds

6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-benzylsulfanyl-4-(cyclohexylmethyl)-5-isopropyl-1H-pyrimidin-6-one
CID 135955975
6-Benzyl-2-(butan-2-ylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402793
2-(Cyclohexylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402804
6-Benzyl-5-methyl-2-[(2-methylpropyl)sulfanyl]-3,4-dihydropyrimidin-4-one
CID 135402817
2-(Butan-2-ylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402822
5-(1-Butyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470251
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-1H-pyrimidin-4-one
CID 18470267

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470283) is 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is Cn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cc1=O.
What is the InChIKey of 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is ASUOIUZBYGTPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-28-15-14-21(18-23(28)29)17-22-19-26-25(27-24(22)30)31-16-10-5-3-2-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,26,27,30).
What are the key properties of 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 437.61 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).