5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine

C14H14BrClN2S — CID 66312655

IUPAC5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine
SMILESCSc1ccc(-c2nc(Cl)c(Br)c(C(C)C)n2)cc1
InChIInChI=1S/C14H14BrClN2S/c1-8(2)12-11(15)13(16)18-14(17-12)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3
InChIKeyQIESCGHMLFAHJU-UHFFFAOYSA-N
MW357.70 g/mol
LogP5.40
Rot. Bonds3

About 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine

5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine (PubChem CID 66312655) has the molecular formula C14H14BrClN2S and a molecular weight of 357.70 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine
PubChem CID66312655
Molecular FormulaC14H14BrClN2S
Molecular Weight357.70 g/mol
Exact Mass355.97
IUPAC Name5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine
SMILESCSc1ccc(-c2nc(Cl)c(Br)c(C(C)C)n2)cc1
InChIInChI=1S/C14H14BrClN2S/c1-8(2)12-11(15)13(16)18-14(17-12)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3
InChIKeyQIESCGHMLFAHJU-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.70
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine (CID 66312655) is 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine is CSc1ccc(-c2nc(Cl)c(Br)c(C(C)C)n2)cc1.
What is the InChIKey of 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine?
The InChIKey is QIESCGHMLFAHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2S/c1-8(2)12-11(15)13(16)18-14(17-12)9-4-6-10(19-3)7-5-9/h4-8H,1-3H3.
What are the key properties of 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine has a molecular weight of 357.70 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(4-methylsulfanylphenyl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66312655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).