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

C12H19BrN4S — CID 106479147

IUPAC5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN4S/c1-8-11(13)12(18)15-10(14-8)6-9-7-16(2)4-5-17(9)3/h9H,4-7H2,1-3H3,(H,14,15,18)
InChIKeyZWEVRQATWAGQTP-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.00
Rot. Bonds2

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

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479147) has the molecular formula C12H19BrN4S and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479147
Molecular FormulaC12H19BrN4S
Molecular Weight331.28 g/mol
Exact Mass330.05
IUPAC Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C12H19BrN4S/c1-8-11(13)12(18)15-10(14-8)6-9-7-16(2)4-5-17(9)3/h9H,4-7H2,1-3H3,(H,14,15,18)
InChIKeyZWEVRQATWAGQTP-UHFFFAOYSA-N
XLogP2.00
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.00
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-methyl-1H-pyrimidine-4-thione
CID 106475646
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475718
2-(1,4-dimethylpiperazin-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476669
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)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-[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-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479129
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479324

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione (CID 106479147) is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is ZWEVRQATWAGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4S/c1-8-11(13)12(18)15-10(14-8)6-9-7-16(2)4-5-17(9)3/h9H,4-7H2,1-3H3,(H,14,15,18).
What are the key properties of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 331.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).