5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C12H19BrN4OS — CID 106480596

IUPAC5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN4OS/c1-16-4-5-17(2)9(6-16)11-14-8(7-18-3)10(13)12(19)15-11/h9H,4-7H2,1-3H3,(H,14,15,19)
InChIKeyXKCDCAWDYBZOOE-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.97
Rot. Bonds3

About 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480596) has the molecular formula C12H19BrN4OS and a molecular weight of 347.28 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480596
Molecular FormulaC12H19BrN4OS
Molecular Weight347.28 g/mol
Exact Mass346.05
IUPAC Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN4OS/c1-16-4-5-17(2)9(6-16)11-14-8(7-18-3)10(13)12(19)15-11/h9H,4-7H2,1-3H3,(H,14,15,19)
InChIKeyXKCDCAWDYBZOOE-UHFFFAOYSA-N
XLogP1.97
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-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-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480596) is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is XKCDCAWDYBZOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4OS/c1-16-4-5-17(2)9(6-16)11-14-8(7-18-3)10(13)12(19)15-11/h9H,4-7H2,1-3H3,(H,14,15,19).
What are the key properties of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 347.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).