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

C14H23BrN4S — CID 106479585

IUPAC5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H23BrN4S/c1-14(2,3)11-10(15)13(20)17-12(16-11)9-8-18(4)6-7-19(9)5/h9H,6-8H2,1-5H3,(H,16,17,20)
InChIKeyPFAHGFYIONXXGY-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.12
Rot. Bonds1

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

5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479585) has the molecular formula C14H23BrN4S and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479585
Molecular FormulaC14H23BrN4S
Molecular Weight359.34 g/mol
Exact Mass358.08
IUPAC Name5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C14H23BrN4S/c1-14(2,3)11-10(15)13(20)17-12(16-11)9-8-18(4)6-7-19(9)5/h9H,6-8H2,1-5H3,(H,16,17,20)
InChIKeyPFAHGFYIONXXGY-UHFFFAOYSA-N
XLogP3.12
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.12
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)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475390
6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106475893
6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
CID 106475972
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476147
2-(1,4-dimethylpiperazin-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476669
2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476915
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476990
2-(1,4-dimethylpiperazin-2-yl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477920
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478000
2-(1,4-dimethylpiperazin-2-yl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478172
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478250
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479069

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione (CID 106479585) is 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione is CN1CCN(C)C(c2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is PFAHGFYIONXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4S/c1-14(2,3)11-10(15)13(20)17-12(16-11)9-8-18(4)6-7-19(9)5/h9H,6-8H2,1-5H3,(H,16,17,20).
What are the key properties of 5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 359.34 g/mol, XLogP of 3.12, 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-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).