2-benzylsulfanyl-4-chloro-6-phenylpyrimidine

C17H13ClN2S — CID 16642955

IUPAC2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
SMILESClc1cc(-c2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H13ClN2S/c18-16-11-15(14-9-5-2-6-10-14)19-17(20-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyXXSXGNNABQFKIZ-UHFFFAOYSA-N
MW312.83 g/mol
LogP5.09
Rot. Bonds4

About 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine

2-benzylsulfanyl-4-chloro-6-phenylpyrimidine (PubChem CID 16642955) has the molecular formula C17H13ClN2S and a molecular weight of 312.83 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
PubChem CID16642955
Molecular FormulaC17H13ClN2S
Molecular Weight312.83 g/mol
Exact Mass312.05
IUPAC Name2-benzylsulfanyl-4-chloro-6-phenylpyrimidine
SMILESClc1cc(-c2ccccc2)nc(SCc2ccccc2)n1
InChIInChI=1S/C17H13ClN2S/c18-16-11-15(14-9-5-2-6-10-14)19-17(20-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyXXSXGNNABQFKIZ-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine?
The IUPAC name of 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine (CID 16642955) is 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine is Clc1cc(-c2ccccc2)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine?
The InChIKey is XXSXGNNABQFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2S/c18-16-11-15(14-9-5-2-6-10-14)19-17(20-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2.
What are the key properties of 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine?
2-benzylsulfanyl-4-chloro-6-phenylpyrimidine has a molecular weight of 312.83 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-chloro-6-phenylpyrimidine is sourced from PubChem (CID 16642955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).