2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C22H25N3OS — CID 18470474

IUPAC2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIInChI=1S/C22H25N3OS/c26-21-20(15-19-12-8-13-23-16-19)17-24-22(25-21)27-14-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,8,10-13,16-17H,1-2,4,7,9,14-15H2,(H,24,25,26)
InChIKeyNCPOFCIMSZNUGR-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.65
Rot. Bonds10

About 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470474) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470474
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIInChI=1S/C22H25N3OS/c26-21-20(15-19-12-8-13-23-16-19)17-24-22(25-21)27-14-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,8,10-13,16-17H,1-2,4,7,9,14-15H2,(H,24,25,26)
InChIKeyNCPOFCIMSZNUGR-UHFFFAOYSA-N
XLogP4.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470474) is 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCc2ccccc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is NCPOFCIMSZNUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c26-21-20(15-19-12-8-13-23-16-19)17-24-22(25-21)27-14-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,8,10-13,16-17H,1-2,4,7,9,14-15H2,(H,24,25,26).
What are the key properties of 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 379.53 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenylhexylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).