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

C11H17BrN4S — CID 106479069

IUPAC5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN4S/c1-7-9(12)11(17)14-10(13-7)8-6-15(2)4-5-16(8)3/h8H,4-6H2,1-3H3,(H,13,14,17)
InChIKeyZJQIYIAGEVXEJJ-UHFFFAOYSA-N
MW317.26 g/mol
LogP2.13
Rot. Bonds1

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

5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479069) has the molecular formula C11H17BrN4S and a molecular weight of 317.26 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479069
Molecular FormulaC11H17BrN4S
Molecular Weight317.26 g/mol
Exact Mass316.04
IUPAC Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C11H17BrN4S/c1-7-9(12)11(17)14-10(13-7)8-6-15(2)4-5-16(8)3/h8H,4-6H2,1-3H3,(H,13,14,17)
InChIKeyZJQIYIAGEVXEJJ-UHFFFAOYSA-N
XLogP2.13
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475646
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475718
2-(1,4-dimethylpiperazin-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476669
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476741
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478172
5-bromo-6-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106478998
5-bromo-2-[2-(diethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479084
5-bromo-2-[2-(dimethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479108
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479129
5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479140
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479147
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479324

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106479069) is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZJQIYIAGEVXEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4S/c1-7-9(12)11(17)14-10(13-7)8-6-15(2)4-5-16(8)3/h8H,4-6H2,1-3H3,(H,13,14,17).
What are the key properties of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 317.26 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).