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

C13H21BrN4OS — CID 106480675

IUPAC5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C13H21BrN4OS/c1-17-4-5-18(2)9(7-17)6-11-15-10(8-19-3)12(14)13(20)16-11/h9H,4-8H2,1-3H3,(H,15,16,20)
InChIKeyLMXFILRGKIUIKK-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.84
Rot. Bonds4

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

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480675) has the molecular formula C13H21BrN4OS and a molecular weight of 361.31 g/mol. Its IUPAC name is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480675
Molecular FormulaC13H21BrN4OS
Molecular Weight361.31 g/mol
Exact Mass360.06
IUPAC Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br
InChIInChI=1S/C13H21BrN4OS/c1-17-4-5-18(2)9(7-17)6-11-15-10(8-19-3)12(14)13(20)16-11/h9H,4-8H2,1-3H3,(H,15,16,20)
InChIKeyLMXFILRGKIUIKK-UHFFFAOYSA-N
XLogP1.84
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 137011848
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)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481707
5-bromo-2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480655
5-bromo-4-chloro-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)pyrimidine
CID 115414517
5-bromo-4-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidin-6-one
CID 137011850
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propyl-1H-pyrimidin-6-one
CID 137011840
5-bromo-6-(methoxymethyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480579
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481117
5-bromo-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480618
5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479467
2-[[5-(chloromethyl)-1H-imidazol-2-yl]methyl]-1,4-dimethylpiperazine
CID 115415877

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480675) is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CC2CN(C)CCN2C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is LMXFILRGKIUIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4OS/c1-17-4-5-18(2)9(7-17)6-11-15-10(8-19-3)12(14)13(20)16-11/h9H,4-8H2,1-3H3,(H,15,16,20).
What are the key properties of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 361.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).