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

C15H25BrN4S — CID 106479658

IUPAC5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(Cc2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C15H25BrN4S/c1-15(2,3)13-12(16)14(21)18-11(17-13)8-10-9-19(4)6-7-20(10)5/h10H,6-9H2,1-5H3,(H,17,18,21)
InChIKeyXOAHCCZYACQLGO-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.99
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione (PubChem CID 106479658) has the molecular formula C15H25BrN4S and a molecular weight of 373.36 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
PubChem CID106479658
Molecular FormulaC15H25BrN4S
Molecular Weight373.36 g/mol
Exact Mass372.10
IUPAC Name5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione
SMILESCN1CCN(C)C(Cc2nc(=S)c(Br)c(C(C)(C)C)[nH]2)C1
InChIInChI=1S/C15H25BrN4S/c1-15(2,3)13-12(16)14(21)18-11(17-13)8-10-9-19(4)6-7-20(10)5/h10H,6-9H2,1-5H3,(H,17,18,21)
InChIKeyXOAHCCZYACQLGO-UHFFFAOYSA-N
XLogP2.99
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.99
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)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475466
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)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476741
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
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479147

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione (CID 106479658) is 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione is CN1CCN(C)C(Cc2nc(=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)methyl]-1H-pyrimidine-4-thione?
The InChIKey is XOAHCCZYACQLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4S/c1-15(2,3)13-12(16)14(21)18-11(17-13)8-10-9-19(4)6-7-20(10)5/h10H,6-9H2,1-5H3,(H,17,18,21).
What are the key properties of 5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidine-4-thione has a molecular weight of 373.36 g/mol, XLogP of 2.99, 2 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)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).