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

C14H21BrN4S — CID 106482040

IUPAC5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)CC1
InChIInChI=1S/C14H21BrN4S/c1-18-6-8-19(9-7-18)14-16-12(10-4-2-3-5-10)11(15)13(20)17-14/h10H,2-9H2,1H3,(H,16,17,20)
InChIKeyCKLQAZUXSOHHPO-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.31
Rot. Bonds2

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

5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (PubChem CID 106482040) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
PubChem CID106482040
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC Name5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)CC1
InChIInChI=1S/C14H21BrN4S/c1-18-6-8-19(9-7-18)14-16-12(10-4-2-3-5-10)11(15)13(20)17-14/h10H,2-9H2,1H3,(H,16,17,20)
InChIKeyCKLQAZUXSOHHPO-UHFFFAOYSA-N
XLogP3.31
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.31
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

5-bromo-2-(4-methylpiperazin-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106479997
5-bromo-2-piperidin-1-yl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480026
5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481031
6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106481798
2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482067
5-bromo-6-cyclopentyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106482068
5-bromo-6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106482069
5-bromo-6-cyclopentyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106482119
5-bromo-6-cyclopentyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106482162
5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
CID 106482170
2-(4-Methylpiperazin-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 113839207
5-bromo-2-(4-methylpiperazin-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 113839494

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (CID 106482040) is 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is CN1CCN(c2nc(=S)c(Br)c(C3CCCC3)[nH]2)CC1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The InChIKey is CKLQAZUXSOHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-18-6-8-19(9-7-18)14-16-12(10-4-2-3-5-10)11(15)13(20)17-14/h10H,2-9H2,1H3,(H,16,17,20).
What are the key properties of 5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione has a molecular weight of 357.32 g/mol, XLogP of 3.31, 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-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).