2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C24H26ClN3O2S — CID 18470089

IUPAC2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O2S/c25-21-11-9-19(10-12-21)22(29)8-4-2-1-3-5-14-31-24-27-17-20(23(30)28-24)15-18-7-6-13-26-16-18/h6-7,9-13,16-17H,1-5,8,14-15H2,(H,27,28,30)
InChIKeyAUJAAGXVEUDSQA-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.72
Rot. Bonds12

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470089) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470089
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O2S/c25-21-11-9-19(10-12-21)22(29)8-4-2-1-3-5-14-31-24-27-17-20(23(30)28-24)15-18-7-6-13-26-16-18/h6-7,9-13,16-17H,1-5,8,14-15H2,(H,27,28,30)
InChIKeyAUJAAGXVEUDSQA-UHFFFAOYSA-N
XLogP5.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.72
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

2-[8-(4-Chloro-phenyl)-8-oxo-octyloxy]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 10320992
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 10411777
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyrazin-2-ylmethyl-1H-pyrimidin-4-one
CID 17899989
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-methyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470117
2-[8-(3-Chloro-phenyl)-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470125
5-(6-Methyl-pyridin-3-ylmethyl)-2-(7-phenyl-heptylsulfanyl)-1H-pyrimidin-4-one
CID 18470209
2-[9-(4-Chloro-phenyl)-9-oxo-nonylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470258
2-(9-Phenyl-nonylsulfanyl)-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470272
2-[7-(4-Chloro-phenylsulfanyl)-heptylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470390
2-[8-(4-Chloro-phenyl)-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470406
2-(8-Phenyl-octylsulfanyl)-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470420
2-(8-Phenyl-octylsulfanyl)-5-pyridin-4-ylmethyl-1H-pyrimidin-4-one
CID 18470482

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470089) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is AUJAAGXVEUDSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c25-21-11-9-19(10-12-21)22(29)8-4-2-1-3-5-14-31-24-27-17-20(23(30)28-24)15-18-7-6-13-26-16-18/h6-7,9-13,16-17H,1-5,8,14-15H2,(H,27,28,30).
What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 456.01 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).