5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one

C12H17BrN2OS2 — CID 136831444

IUPAC5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(C2CSC(C)C(C)S2)[nH]c(=O)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-4-8-10(13)12(16)15-11(14-8)9-5-17-6(2)7(3)18-9/h6-7,9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyAJNYZGVWAHMMPM-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.39
Rot. Bonds2

About 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one

5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136831444) has the molecular formula C12H17BrN2OS2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one
PubChem CID136831444
Molecular FormulaC12H17BrN2OS2
Molecular Weight349.32 g/mol
Exact Mass348.00
IUPAC Name5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(C2CSC(C)C(C)S2)[nH]c(=O)c1Br
InChIInChI=1S/C12H17BrN2OS2/c1-4-8-10(13)12(16)15-11(14-8)9-5-17-6(2)7(3)18-9/h6-7,9H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyAJNYZGVWAHMMPM-UHFFFAOYSA-N
XLogP3.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

5-cyclopentyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 103344653
5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one
CID 136736243
5-bromo-4-chloro-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-methylpyrimidine
CID 103344676
2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1,4-dihydroimidazol-5-one
CID 106952573
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-methyl-N-propylpyrimidin-4-amine
CID 103346626
5-bromo-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-thiadiazole
CID 103347020
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-6-(2-methylpropyl)pyrimidin-4-amine
CID 103346682
5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-4-ethyl-1H-pyrimidin-6-one
CID 136963951
5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 79970766
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 103346655
methyl 2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-imidazole-5-carboxylate
CID 103346713
5-bromo-6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 103346644

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one (CID 136831444) is 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one is CCc1nc(C2CSC(C)C(C)S2)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is AJNYZGVWAHMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS2/c1-4-8-10(13)12(16)15-11(14-8)9-5-17-6(2)7(3)18-9/h6-7,9H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one?
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 349.32 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136831444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).