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

C13H21BrN4S — CID 106481031

IUPAC5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(N2CCN(C)CC2)nc(=S)c1Br
InChIInChI=1S/C13H21BrN4S/c1-9(2)8-10-11(14)12(19)16-13(15-10)18-6-4-17(3)5-7-18/h9H,4-8H2,1-3H3,(H,15,16,19)
InChIKeyORZRIBAZGSVYRM-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.85
Rot. Bonds3

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

5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481031) has the molecular formula C13H21BrN4S and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481031
Molecular FormulaC13H21BrN4S
Molecular Weight345.31 g/mol
Exact Mass344.07
IUPAC Name5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1[nH]c(N2CCN(C)CC2)nc(=S)c1Br
InChIInChI=1S/C13H21BrN4S/c1-9(2)8-10-11(14)12(19)16-13(15-10)18-6-4-17(3)5-7-18/h9H,4-8H2,1-3H3,(H,15,16,19)
InChIKeyORZRIBAZGSVYRM-UHFFFAOYSA-N
XLogP2.85
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.85
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-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476824
6-methyl-2-(4-methylpiperazin-1-yl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477832
6-ethyl-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106478085
5-bromo-2-(diethylamino)-6-propyl-1H-pyrimidine-4-thione
CID 106479381
5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106479497
5-bromo-6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479762
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-(diethylamino)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480144
5-bromo-6-cyclopropyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106480401
5-bromo-2-(dimethylamino)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481062
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-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481031) is 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1[nH]c(N2CCN(C)CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is ORZRIBAZGSVYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4S/c1-9(2)8-10-11(14)12(19)16-13(15-10)18-6-4-17(3)5-7-18/h9H,4-8H2,1-3H3,(H,15,16,19).
What are the key properties of 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 345.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylpiperazin-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).