4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine

C13H13ClN2S — CID 55229898

IUPAC4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1Sc1ccccc1
InChIInChI=1S/C13H13ClN2S/c1-9(2)11-12(14)15-8-16-13(11)17-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyPFTOGSRKMUMEED-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.40
Rot. Bonds3

About 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine

4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine (PubChem CID 55229898) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine
PubChem CID55229898
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine
SMILESCC(C)c1c(Cl)ncnc1Sc1ccccc1
InChIInChI=1S/C13H13ClN2S/c1-9(2)11-12(14)15-8-16-13(11)17-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyPFTOGSRKMUMEED-UHFFFAOYSA-N
XLogP4.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine (CID 55229898) is 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine is CC(C)c1c(Cl)ncnc1Sc1ccccc1.
What is the InChIKey of 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine?
The InChIKey is PFTOGSRKMUMEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-9(2)11-12(14)15-8-16-13(11)17-10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine?
4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine has a molecular weight of 264.78 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-phenylsulfanyl-5-propan-2-ylpyrimidine is sourced from PubChem (CID 55229898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).