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

C15H23BrN4S — CID 106482119

IUPAC5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)C1
InChIInChI=1S/C15H23BrN4S/c1-19-7-8-20(2)11(9-19)14-17-13(10-5-3-4-6-10)12(16)15(21)18-14/h10-11H,3-9H2,1-2H3,(H,17,18,21)
InChIKeyHHKSCHCISYJHNN-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.48
Rot. Bonds2

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

5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106482119) has the molecular formula C15H23BrN4S and a molecular weight of 371.35 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106482119
Molecular FormulaC15H23BrN4S
Molecular Weight371.35 g/mol
Exact Mass370.08
IUPAC Name5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)C1
InChIInChI=1S/C15H23BrN4S/c1-19-7-8-20(2)11(9-19)14-17-13(10-5-3-4-6-10)12(16)15(21)18-14/h10-11H,3-9H2,1-2H3,(H,17,18,21)
InChIKeyHHKSCHCISYJHNN-UHFFFAOYSA-N
XLogP3.48
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.48
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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477418
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477497
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479291
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479324
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479404
5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106479658
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106479908
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480087
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480165
5-bromo-6-cyclopropyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106480345
5-bromo-6-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106480423
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione (CID 106482119) is 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione is CN1CCN(C)C(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)C1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is HHKSCHCISYJHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4S/c1-19-7-8-20(2)11(9-19)14-17-13(10-5-3-4-6-10)12(16)15(21)18-14/h10-11H,3-9H2,1-2H3,(H,17,18,21).
What are the key properties of 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 371.35 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).