5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine

C10H12BrClN2S2 — CID 79972998

IUPAC5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine
SMILESCCc1nc(C2CSCCS2)nc(Cl)c1Br
InChIInChI=1S/C10H12BrClN2S2/c1-2-6-8(11)9(12)14-10(13-6)7-5-15-3-4-16-7/h7H,2-5H2,1H3
InChIKeyDLGSSEYBASEJLE-UHFFFAOYSA-N
MW339.71 g/mol
LogP3.98
Rot. Bonds2

About 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine

5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine (PubChem CID 79972998) has the molecular formula C10H12BrClN2S2 and a molecular weight of 339.71 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine
PubChem CID79972998
Molecular FormulaC10H12BrClN2S2
Molecular Weight339.71 g/mol
Exact Mass337.93
IUPAC Name5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine
SMILESCCc1nc(C2CSCCS2)nc(Cl)c1Br
InChIInChI=1S/C10H12BrClN2S2/c1-2-6-8(11)9(12)14-10(13-6)7-5-15-3-4-16-7/h7H,2-5H2,1H3
InChIKeyDLGSSEYBASEJLE-UHFFFAOYSA-N
XLogP3.98
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.71
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine (CID 79972998) is 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine is CCc1nc(C2CSCCS2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine?
The InChIKey is DLGSSEYBASEJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2S2/c1-2-6-8(11)9(12)14-10(13-6)7-5-15-3-4-16-7/h7H,2-5H2,1H3.
What are the key properties of 5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine?
5-bromo-4-chloro-2-(1,4-dithian-2-yl)-6-ethylpyrimidine has a molecular weight of 339.71 g/mol, XLogP of 3.98, 2 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-(1,4-dithian-2-yl)-6-ethylpyrimidine is sourced from PubChem (CID 79972998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).