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

C8H12BrN3S — CID 106479140

IUPAC5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CN(C)C)nc(=S)c1Br
InChIInChI=1S/C8H12BrN3S/c1-5-7(9)8(13)11-6(10-5)4-12(2)3/h4H2,1-3H3,(H,10,11,13)
InChIKeyBERRLBZPFIWCJQ-UHFFFAOYSA-N
MW262.18 g/mol
LogP2.27
Rot. Bonds2

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

5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479140) has the molecular formula C8H12BrN3S and a molecular weight of 262.18 g/mol. Its IUPAC name is 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479140
Molecular FormulaC8H12BrN3S
Molecular Weight262.18 g/mol
Exact Mass260.99
IUPAC Name5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CN(C)C)nc(=S)c1Br
InChIInChI=1S/C8H12BrN3S/c1-5-7(9)8(13)11-6(10-5)4-12(2)3/h4H2,1-3H3,(H,10,11,13)
InChIKeyBERRLBZPFIWCJQ-UHFFFAOYSA-N
XLogP2.27
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.18
LogP ≤ 52.27
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

2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475711
2-[(dimethylamino)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476734
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479069
5-bromo-2-[2-(diethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479084
5-bromo-2-[2-(dimethylamino)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479108
5-bromo-2-(diethylamino)-6-methyl-1H-pyrimidine-4-thione
CID 106479127
5-bromo-2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479397
5-bromo-6-tert-butyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
CID 106479652
5-bromo-2-[(dimethylamino)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106479900
5-bromo-2-[(dimethylamino)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480159
5-bromo-2-[(dimethylamino)methyl]-1H-pyrimidine-6-thione
CID 106480936
5-bromo-2-(1,4-dimethyl-1,4-diazepan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 113839470

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106479140) is 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(CN(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BERRLBZPFIWCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3S/c1-5-7(9)8(13)11-6(10-5)4-12(2)3/h4H2,1-3H3,(H,10,11,13).
What are the key properties of 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 262.18 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(dimethylamino)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).