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

C11H18BrN3S — CID 106479652

IUPAC5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
SMILESCN(C)Cc1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18BrN3S/c1-11(2,3)9-8(12)10(16)14-7(13-9)6-15(4)5/h6H2,1-5H3,(H,13,14,16)
InChIKeyJRFIVKHUCGZYOZ-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.26
Rot. Bonds2

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

5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione (PubChem CID 106479652) has the molecular formula C11H18BrN3S and a molecular weight of 304.26 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
PubChem CID106479652
Molecular FormulaC11H18BrN3S
Molecular Weight304.26 g/mol
Exact Mass303.04
IUPAC Name5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
SMILESCN(C)Cc1nc(=S)c(Br)c(C(C)(C)C)[nH]1
InChIInChI=1S/C11H18BrN3S/c1-11(2,3)9-8(12)10(16)14-7(13-9)6-15(4)5/h6H2,1-5H3,(H,13,14,16)
InChIKeyJRFIVKHUCGZYOZ-UHFFFAOYSA-N
XLogP3.26
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
CID 106475965
2-[(dimethylamino)methyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476983
2-[(dimethylamino)methyl]-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478242
5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479140
5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479339
5-bromo-2-[2-(dimethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479361
5-bromo-2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479397
5-bromo-6-tert-butyl-2-methyl-1H-pyrimidine-4-thione
CID 106479498
5-bromo-2,6-ditert-butyl-1H-pyrimidine-4-thione
CID 106479500
5-bromo-6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106479527
5-bromo-6-tert-butyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106479552
5-bromo-6-tert-butyl-2-(1,4-dimethylpiperazin-2-yl)-1H-pyrimidine-4-thione
CID 106479585

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione (CID 106479652) is 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione is CN(C)Cc1nc(=S)c(Br)c(C(C)(C)C)[nH]1.
What is the InChIKey of 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
The InChIKey is JRFIVKHUCGZYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3S/c1-11(2,3)9-8(12)10(16)14-7(13-9)6-15(4)5/h6H2,1-5H3,(H,13,14,16).
What are the key properties of 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione has a molecular weight of 304.26 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).