5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine

C9H12BrClN2S — CID 66292445

IUPAC5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCC(C)CSCc1ncc(Br)c(Cl)n1
InChIInChI=1S/C9H12BrClN2S/c1-6(2)4-14-5-8-12-3-7(10)9(11)13-8/h3,6H,4-5H2,1-2H3
InChIKeyTZNXPTMVNIQUFB-UHFFFAOYSA-N
MW295.63 g/mol
LogP3.78
Rot. Bonds4

About 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine

5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine (PubChem CID 66292445) has the molecular formula C9H12BrClN2S and a molecular weight of 295.63 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
PubChem CID66292445
Molecular FormulaC9H12BrClN2S
Molecular Weight295.63 g/mol
Exact Mass293.96
IUPAC Name5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
SMILESCC(C)CSCc1ncc(Br)c(Cl)n1
InChIInChI=1S/C9H12BrClN2S/c1-6(2)4-14-5-8-12-3-7(10)9(11)13-8/h3,6H,4-5H2,1-2H3
InChIKeyTZNXPTMVNIQUFB-UHFFFAOYSA-N
XLogP3.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.63
LogP ≤ 53.78
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-(2-methylpropylsulfanylmethyl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine (CID 66292445) is 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine is CC(C)CSCc1ncc(Br)c(Cl)n1.
What is the InChIKey of 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
The InChIKey is TZNXPTMVNIQUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2S/c1-6(2)4-14-5-8-12-3-7(10)9(11)13-8/h3,6H,4-5H2,1-2H3.
What are the key properties of 5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine?
5-bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine has a molecular weight of 295.63 g/mol, XLogP of 3.78, 4 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-(2-methylpropylsulfanylmethyl)pyrimidine is sourced from PubChem (CID 66292445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).