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

C13H21BrN4S — CID 106479908

IUPAC5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C13H21BrN4S/c1-4-10-12(14)13(19)16-11(15-10)7-9-8-17(2)5-6-18(9)3/h9H,4-8H2,1-3H3,(H,15,16,19)
InChIKeyBUPRMNDHQXNQMN-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.25
Rot. Bonds3

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

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione (PubChem CID 106479908) has the molecular formula C13H21BrN4S and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione
PubChem CID106479908
Molecular FormulaC13H21BrN4S
Molecular Weight345.31 g/mol
Exact Mass344.07
IUPAC Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C13H21BrN4S/c1-4-10-12(14)13(19)16-11(15-10)7-9-8-17(2)5-6-18(9)3/h9H,4-8H2,1-3H3,(H,15,16,19)
InChIKeyBUPRMNDHQXNQMN-UHFFFAOYSA-N
XLogP2.25
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.25
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-propyl-1H-pyrimidine-4-thione
CID 106475132
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475212
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)-6-ethyl-1H-pyrimidine-4-thione
CID 106476147
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione (CID 106479908) is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione is CCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
The InChIKey is BUPRMNDHQXNQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4S/c1-4-10-12(14)13(19)16-11(15-10)7-9-8-17(2)5-6-18(9)3/h9H,4-8H2,1-3H3,(H,15,16,19).
What are the key properties of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione?
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-ethyl-1H-pyrimidine-4-thione has a molecular weight of 345.31 g/mol, XLogP of 2.25, 3 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-ethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).