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

C24H28ClN3OS — CID 18470125

IUPAC2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2cccc(Cl)c2)ncc1Cc1cccnc1
InChIInChI=1S/C24H28ClN3OS/c25-22-12-7-10-19(16-22)9-5-3-1-2-4-6-14-30-24-27-18-21(23(29)28-24)15-20-11-8-13-26-17-20/h7-8,10-13,16-18H,1-6,9,14-15H2,(H,27,28,29)
InChIKeyMHCRMMGHHPXIMA-UHFFFAOYSA-N
MW442.03 g/mol
LogP6.08
Rot. Bonds12

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

2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470125) has the molecular formula C24H28ClN3OS and a molecular weight of 442.03 g/mol. Its IUPAC name is 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470125
Molecular FormulaC24H28ClN3OS
Molecular Weight442.03 g/mol
Exact Mass441.16
IUPAC Name2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2cccc(Cl)c2)ncc1Cc1cccnc1
InChIInChI=1S/C24H28ClN3OS/c25-22-12-7-10-19(16-22)9-5-3-1-2-4-6-14-30-24-27-18-21(23(29)28-24)15-20-11-8-13-26-17-20/h7-8,10-13,16-18H,1-6,9,14-15H2,(H,27,28,29)
InChIKeyMHCRMMGHHPXIMA-UHFFFAOYSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.03
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470089
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
5-(6-Methyl-pyridin-3-ylmethyl)-2-(9-phenyl-nonylsulfanyl)-1H-pyrimidin-4-one
CID 18470585
5-(6-Methyl-pyridin-3-ylmethyl)-2-(8-phenyl-octylsulfanyl)-1H-pyrimidin-4-one
CID 18470595
3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-N-(5-chloro-2-pyridinyl)benzamide
CID 57627669
5-(2-Chloro-benzyl)-2-[(E)-pyridin-2-ylimino]-thiazolidin-4-one
CID 135635832

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470125) is 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2cccc(Cl)c2)ncc1Cc1cccnc1.
What is the InChIKey of 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is MHCRMMGHHPXIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3OS/c25-22-12-7-10-19(16-22)9-5-3-1-2-4-6-14-30-24-27-18-21(23(29)28-24)15-20-11-8-13-26-17-20/h7-8,10-13,16-18H,1-6,9,14-15H2,(H,27,28,29).
What are the key properties of 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 442.03 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).