5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one

C23H27N3OS — CID 18470524

IUPAC5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C23H27N3OS/c1-18-12-13-20(16-24-18)15-21-17-25-23(26-22(21)27)28-14-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-13,16-17H,2-3,5,8-9,14-15H2,1H3,(H,25,26,27)
InChIKeyVQDFWQAMYLRGCX-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.96
Rot. Bonds10

About 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one

5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470524) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470524
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C23H27N3OS/c1-18-12-13-20(16-24-18)15-21-17-25-23(26-22(21)27)28-14-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-13,16-17H,2-3,5,8-9,14-15H2,1H3,(H,25,26,27)
InChIKeyVQDFWQAMYLRGCX-UHFFFAOYSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one (CID 18470524) is 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCCCCCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is VQDFWQAMYLRGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-18-12-13-20(16-24-18)15-21-17-25-23(26-22(21)27)28-14-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-13,16-17H,2-3,5,8-9,14-15H2,1H3,(H,25,26,27).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one?
5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 393.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)methyl]-2-(6-phenylhexylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).