5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine

C12H10BrClN2O2S — CID 66315174

IUPAC5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine
SMILESCS(=O)(=O)Cc1nc(Cl)c(Br)c(-c2ccccc2)n1
InChIInChI=1S/C12H10BrClN2O2S/c1-19(17,18)7-9-15-11(10(13)12(14)16-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyFMSDQZRDSDCWJH-UHFFFAOYSA-N
MW361.65 g/mol
LogP3.10
Rot. Bonds3

About 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine

5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine (PubChem CID 66315174) has the molecular formula C12H10BrClN2O2S and a molecular weight of 361.65 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine
PubChem CID66315174
Molecular FormulaC12H10BrClN2O2S
Molecular Weight361.65 g/mol
Exact Mass359.93
IUPAC Name5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine
SMILESCS(=O)(=O)Cc1nc(Cl)c(Br)c(-c2ccccc2)n1
InChIInChI=1S/C12H10BrClN2O2S/c1-19(17,18)7-9-15-11(10(13)12(14)16-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyFMSDQZRDSDCWJH-UHFFFAOYSA-N
XLogP3.10
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine (CID 66315174) is 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine is CS(=O)(=O)Cc1nc(Cl)c(Br)c(-c2ccccc2)n1.
What is the InChIKey of 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine?
The InChIKey is FMSDQZRDSDCWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O2S/c1-19(17,18)7-9-15-11(10(13)12(14)16-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine?
5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine has a molecular weight of 361.65 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(methylsulfonylmethyl)-6-phenylpyrimidine is sourced from PubChem (CID 66315174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).