5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine

C9H10BrClN2S2 — CID 115385596

IUPAC5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCCSC1c1ncc(Br)c(Cl)n1
InChIInChI=1S/C9H10BrClN2S2/c1-5-7(15-3-2-14-5)9-12-4-6(10)8(11)13-9/h4-5,7H,2-3H2,1H3
InChIKeyBQAXYBIFOUHGDM-UHFFFAOYSA-N
MW325.68 g/mol
LogP3.80
Rot. Bonds1

About 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine

5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine (PubChem CID 115385596) has the molecular formula C9H10BrClN2S2 and a molecular weight of 325.68 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
PubChem CID115385596
Molecular FormulaC9H10BrClN2S2
Molecular Weight325.68 g/mol
Exact Mass323.92
IUPAC Name5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
SMILESCC1SCCSC1c1ncc(Br)c(Cl)n1
InChIInChI=1S/C9H10BrClN2S2/c1-5-7(15-3-2-14-5)9-12-4-6(10)8(11)13-9/h4-5,7H,2-3H2,1H3
InChIKeyBQAXYBIFOUHGDM-UHFFFAOYSA-N
XLogP3.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-chloro-2-(thian-2-yl)pyrimidine
CID 80622982
5-bromo-4-chloro-2-(2,2-dimethylcyclopropyl)pyrimidine
CID 107925433
1-[4-methyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-5-yl]ethanol
CID 113299867
5-bromo-4-chloro-2-cyclooctylpyrimidine
CID 80603225
4-tert-butyl-6-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine
CID 113299212
4-chloro-2-(3-methyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidine
CID 115385600
5-bromo-6-tert-butyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388594
5-bromo-4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine
CID 66294487
5-(5-bromo-4-chloropyrimidin-2-yl)-2-methoxy-1,3-thiazole
CID 130590473
N-[[2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-yl]methyl]propan-1-amine
CID 113299857
N-methyl-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-thiadiazol-5-amine
CID 115389228
5-bromo-4-chloro-2-fluoropyrimidine
CID 174338994

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine (CID 115385596) is 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine is CC1SCCSC1c1ncc(Br)c(Cl)n1.
What is the InChIKey of 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
The InChIKey is BQAXYBIFOUHGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2S2/c1-5-7(15-3-2-14-5)9-12-4-6(10)8(11)13-9/h4-5,7H,2-3H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine?
5-bromo-4-chloro-2-(3-methyl-1,4-dithian-2-yl)pyrimidine has a molecular weight of 325.68 g/mol, XLogP of 3.80, 1 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-(3-methyl-1,4-dithian-2-yl)pyrimidine is sourced from PubChem (CID 115385596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).