5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione

C9H13BrN2OS — CID 106479141

IUPAC5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC(C)(C)c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C9H13BrN2OS/c1-5-6(10)7(14)12-8(11-5)9(2,3)13-4/h1-4H3,(H,11,12,14)
InChIKeyISECNGUIHOOICV-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.09
Rot. Bonds2

About 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479141) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479141
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCOC(C)(C)c1nc(=S)c(Br)c(C)[nH]1
InChIInChI=1S/C9H13BrN2OS/c1-5-6(10)7(14)12-8(11-5)9(2,3)13-4/h1-4H3,(H,11,12,14)
InChIKeyISECNGUIHOOICV-UHFFFAOYSA-N
XLogP3.09
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione 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-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479141) is 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione is COC(C)(C)c1nc(=S)c(Br)c(C)[nH]1.
What is the InChIKey of 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ISECNGUIHOOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-5-6(10)7(14)12-8(11-5)9(2,3)13-4/h1-4H3,(H,11,12,14).
What are the key properties of 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 277.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).