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

C14H23BrN4S — CID 106479404

IUPAC5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C14H23BrN4S/c1-4-5-11-13(15)14(20)17-12(16-11)8-10-9-18(2)6-7-19(10)3/h10H,4-9H2,1-3H3,(H,16,17,20)
InChIKeyRJLAWIKITXSEIC-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.64
Rot. Bonds4

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

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479404) has the molecular formula C14H23BrN4S and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479404
Molecular FormulaC14H23BrN4S
Molecular Weight359.34 g/mol
Exact Mass358.08
IUPAC Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C14H23BrN4S/c1-4-5-11-13(15)14(20)17-12(16-11)8-10-9-18(2)6-7-19(10)3/h10H,4-9H2,1-3H3,(H,16,17,20)
InChIKeyRJLAWIKITXSEIC-UHFFFAOYSA-N
XLogP2.64
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.64
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
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)-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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477418
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477497
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione (CID 106479404) is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is RJLAWIKITXSEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4S/c1-4-5-11-13(15)14(20)17-12(16-11)8-10-9-18(2)6-7-19(10)3/h10H,4-9H2,1-3H3,(H,16,17,20).
What are the key properties of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 359.34 g/mol, XLogP of 2.64, 4 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-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).