2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

C26H33N3O2S — CID 18470556

IUPAC2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(CCCCCCCCSc2ncc(Cc3ccc(C)nc3)c(=O)[nH]2)cc1
InChIInChI=1S/C26H33N3O2S/c1-20-10-11-22(18-27-20)17-23-19-28-26(29-25(23)30)32-16-8-6-4-3-5-7-9-21-12-14-24(31-2)15-13-21/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,28,29,30)
InChIKeyNNIZSYKZLAFSCE-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.75
Rot. Bonds13

About 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 18470556) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID18470556
Molecular FormulaC26H33N3O2S
Molecular Weight451.64 g/mol
Exact Mass451.23
IUPAC Name2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(CCCCCCCCSc2ncc(Cc3ccc(C)nc3)c(=O)[nH]2)cc1
InChIInChI=1S/C26H33N3O2S/c1-20-10-11-22(18-27-20)17-23-19-28-26(29-25(23)30)32-16-8-6-4-3-5-7-9-21-12-14-24(31-2)15-13-21/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,28,29,30)
InChIKeyNNIZSYKZLAFSCE-UHFFFAOYSA-N
XLogP5.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.75
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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 18470556) is 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is COc1ccc(CCCCCCCCSc2ncc(Cc3ccc(C)nc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is NNIZSYKZLAFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-20-10-11-22(18-27-20)17-23-19-28-26(29-25(23)30)32-16-8-6-4-3-5-7-9-21-12-14-24(31-2)15-13-21/h10-15,18-19H,3-9,16-17H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 451.64 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-methoxyphenyl)octylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 18470556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).