4-benzyl-2-benzylsulfanyl-6-chloropyrimidine

C18H15ClN2S — CID 46889061

IUPAC4-benzyl-2-benzylsulfanyl-6-chloropyrimidine
SMILESClc1cc(Cc2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H15ClN2S/c19-17-12-16(11-14-7-3-1-4-8-14)20-18(21-17)22-13-15-9-5-2-6-10-15/h1-10,12H,11,13H2
InChIKeyAFLWAUQYLAROBU-UHFFFAOYSA-N
MW326.85 g/mol
LogP5.01
Rot. Bonds5

About 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine

4-benzyl-2-benzylsulfanyl-6-chloropyrimidine (PubChem CID 46889061) has the molecular formula C18H15ClN2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine.

Molecular Properties

Compound Name4-benzyl-2-benzylsulfanyl-6-chloropyrimidine
PubChem CID46889061
Molecular FormulaC18H15ClN2S
Molecular Weight326.85 g/mol
Exact Mass326.06
IUPAC Name4-benzyl-2-benzylsulfanyl-6-chloropyrimidine
SMILESClc1cc(Cc2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C18H15ClN2S/c19-17-12-16(11-14-7-3-1-4-8-14)20-18(21-17)22-13-15-9-5-2-6-10-15/h1-10,12H,11,13H2
InChIKeyAFLWAUQYLAROBU-UHFFFAOYSA-N
XLogP5.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.85
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine?
The IUPAC name of 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine (CID 46889061) is 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine.
What is the SMILES notation for 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine?
The canonical SMILES for 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine is Clc1cc(Cc2ccccc2)nc(SCc2ccccc2)n1.
What is the InChIKey of 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine?
The InChIKey is AFLWAUQYLAROBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2S/c19-17-12-16(11-14-7-3-1-4-8-14)20-18(21-17)22-13-15-9-5-2-6-10-15/h1-10,12H,11,13H2.
What are the key properties of 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine?
4-benzyl-2-benzylsulfanyl-6-chloropyrimidine has a molecular weight of 326.85 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-benzylsulfanyl-6-chloropyrimidine is sourced from PubChem (CID 46889061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).