2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine

C16H12BrClN2S — CID 102842775

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine
SMILESCc1sc(-c2nc(Cl)c(C)c(-c3ccccc3)n2)cc1Br
InChIInChI=1S/C16H12BrClN2S/c1-9-14(11-6-4-3-5-7-11)19-16(20-15(9)18)13-8-12(17)10(2)21-13/h3-8H,1-2H3
InChIKeyYUSXGYVJGQPBIT-UHFFFAOYSA-N
MW379.71 g/mol
LogP5.90
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine

2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine (PubChem CID 102842775) has the molecular formula C16H12BrClN2S and a molecular weight of 379.71 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine
PubChem CID102842775
Molecular FormulaC16H12BrClN2S
Molecular Weight379.71 g/mol
Exact Mass377.96
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine
SMILESCc1sc(-c2nc(Cl)c(C)c(-c3ccccc3)n2)cc1Br
InChIInChI=1S/C16H12BrClN2S/c1-9-14(11-6-4-3-5-7-11)19-16(20-15(9)18)13-8-12(17)10(2)21-13/h3-8H,1-2H3
InChIKeyYUSXGYVJGQPBIT-UHFFFAOYSA-N
XLogP5.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.71
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine (CID 102842775) is 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine is Cc1sc(-c2nc(Cl)c(C)c(-c3ccccc3)n2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine?
The InChIKey is YUSXGYVJGQPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2S/c1-9-14(11-6-4-3-5-7-11)19-16(20-15(9)18)13-8-12(17)10(2)21-13/h3-8H,1-2H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine?
2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine has a molecular weight of 379.71 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-4-chloro-5-methyl-6-phenylpyrimidine is sourced from PubChem (CID 102842775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).