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

C14H23BrN4S — CID 106481117

IUPAC5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C14H23BrN4S/c1-9(2)7-10-12(15)14(20)17-13(16-10)11-8-18(3)5-6-19(11)4/h9,11H,5-8H2,1-4H3,(H,16,17,20)
InChIKeyPGSMFULDMCPYOS-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.02
Rot. Bonds3

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

5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481117) has the molecular formula C14H23BrN4S and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481117
Molecular FormulaC14H23BrN4S
Molecular Weight359.34 g/mol
Exact Mass358.08
IUPAC Name5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C14H23BrN4S/c1-9(2)7-10-12(15)14(20)17-13(16-10)11-8-18(3)5-6-19(11)4/h9,11H,5-8H2,1-4H3,(H,16,17,20)
InChIKeyPGSMFULDMCPYOS-UHFFFAOYSA-N
XLogP3.02
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481117) is 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(C2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is PGSMFULDMCPYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4S/c1-9(2)7-10-12(15)14(20)17-13(16-10)11-8-18(3)5-6-19(11)4/h9,11H,5-8H2,1-4H3,(H,16,17,20).
What are the key properties of 5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 359.34 g/mol, XLogP of 3.02, 3 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-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).