5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine

C12H12BrClN2S — CID 66312071

IUPAC5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine
SMILESCc1ccc(-c2nc(Cl)c(Br)c(C(C)C)n2)s1
InChIInChI=1S/C12H12BrClN2S/c1-6(2)10-9(13)11(14)16-12(15-10)8-5-4-7(3)17-8/h4-6H,1-3H3
InChIKeyYQSJWOVMMJBYOR-UHFFFAOYSA-N
MW331.67 g/mol
LogP5.05
Rot. Bonds2

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

5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine (PubChem CID 66312071) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine
PubChem CID66312071
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine
SMILESCc1ccc(-c2nc(Cl)c(Br)c(C(C)C)n2)s1
InChIInChI=1S/C12H12BrClN2S/c1-6(2)10-9(13)11(14)16-12(15-10)8-5-4-7(3)17-8/h4-6H,1-3H3
InChIKeyYQSJWOVMMJBYOR-UHFFFAOYSA-N
XLogP5.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.67
LogP ≤ 55.05
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-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine (CID 66312071) is 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine is Cc1ccc(-c2nc(Cl)c(Br)c(C(C)C)n2)s1.
What is the InChIKey of 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine?
The InChIKey is YQSJWOVMMJBYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-6(2)10-9(13)11(14)16-12(15-10)8-5-4-7(3)17-8/h4-6H,1-3H3.
What are the key properties of 5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine?
5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine has a molecular weight of 331.67 g/mol, XLogP of 5.05, 2 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-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66312071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).