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

C13H21BrN4S — CID 106479497

IUPAC5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C13H21BrN4S/c1-13(2,3)10-9(14)11(19)16-12(15-10)18-7-5-17(4)6-8-18/h5-8H2,1-4H3,(H,15,16,19)
InChIKeyGPOKFSRVXTWBSY-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.95
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (PubChem CID 106479497) has the molecular formula C13H21BrN4S and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
PubChem CID106479497
Molecular FormulaC13H21BrN4S
Molecular Weight345.31 g/mol
Exact Mass344.07
IUPAC Name5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)CC1
InChIInChI=1S/C13H21BrN4S/c1-13(2,3)10-9(14)11(19)16-12(15-10)18-7-5-17(4)6-8-18/h5-8H2,1-4H3,(H,15,16,19)
InChIKeyGPOKFSRVXTWBSY-UHFFFAOYSA-N
XLogP2.95
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.95
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

6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106475804
5-ethyl-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106476824
6-ethyl-5-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106478085
5-bromo-6-methyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106478974
5-bromo-6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106479529
5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106479585
5-bromo-6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106479640
5-bromo-6-ethyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106479762
5-bromo-2-(diethylamino)-6-ethyl-1H-pyrimidine-4-thione
CID 106479887
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (CID 106479497) is 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is CN1CCN(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)CC1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The InChIKey is GPOKFSRVXTWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4S/c1-13(2,3)10-9(14)11(19)16-12(15-10)18-7-5-17(4)6-8-18/h5-8H2,1-4H3,(H,15,16,19).
What are the key properties of 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione has a molecular weight of 345.31 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).