2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine

C26H24N2S2 — CID 25131895

IUPAC2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine
SMILESc1ccc(CCc2cc(SCc3ccccc3)nc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C26H24N2S2/c1-4-10-21(11-5-1)16-17-24-18-25(29-19-22-12-6-2-7-13-22)28-26(27-24)30-20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2
InChIKeyCNSVKHMSHQQXIY-UHFFFAOYSA-N
MW428.63 g/mol
LogP6.85
Rot. Bonds9

About 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine

2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine (PubChem CID 25131895) has the molecular formula C26H24N2S2 and a molecular weight of 428.63 g/mol. Its IUPAC name is 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine.

Molecular Properties

Compound Name2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine
PubChem CID25131895
Molecular FormulaC26H24N2S2
Molecular Weight428.63 g/mol
Exact Mass428.14
IUPAC Name2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine
SMILESc1ccc(CCc2cc(SCc3ccccc3)nc(SCc3ccccc3)n2)cc1
InChIInChI=1S/C26H24N2S2/c1-4-10-21(11-5-1)16-17-24-18-25(29-19-22-12-6-2-7-13-22)28-26(27-24)30-20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2
InChIKeyCNSVKHMSHQQXIY-UHFFFAOYSA-N
XLogP6.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.63
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine 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 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine?
The IUPAC name of 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine (CID 25131895) is 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine.
What is the SMILES notation for 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine?
The canonical SMILES for 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine is c1ccc(CCc2cc(SCc3ccccc3)nc(SCc3ccccc3)n2)cc1.
What is the InChIKey of 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine?
The InChIKey is CNSVKHMSHQQXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2S2/c1-4-10-21(11-5-1)16-17-24-18-25(29-19-22-12-6-2-7-13-22)28-26(27-24)30-20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2.
What are the key properties of 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine?
2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine has a molecular weight of 428.63 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzylsulfanyl)-6-(2-phenylethyl)pyrimidine is sourced from PubChem (CID 25131895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).