5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione

C11H17BrN4OS — CID 106480509

IUPAC5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(N2CCN(C)CC2)nc(=S)c1Br
InChIInChI=1S/C11H17BrN4OS/c1-15-3-5-16(6-4-15)11-13-8(7-17-2)9(12)10(18)14-11/h3-7H2,1-2H3,(H,13,14,18)
InChIKeyLCSWDGLRAMDBHB-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.80
Rot. Bonds3

About 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (PubChem CID 106480509) has the molecular formula C11H17BrN4OS and a molecular weight of 333.26 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
PubChem CID106480509
Molecular FormulaC11H17BrN4OS
Molecular Weight333.26 g/mol
Exact Mass332.03
IUPAC Name5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(N2CCN(C)CC2)nc(=S)c1Br
InChIInChI=1S/C11H17BrN4OS/c1-15-3-5-16(6-4-15)11-13-8(7-17-2)9(12)10(18)14-11/h3-7H2,1-2H3,(H,13,14,18)
InChIKeyLCSWDGLRAMDBHB-UHFFFAOYSA-N
XLogP1.80
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106477586
5-bromo-6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106479056
5-bromo-2-(dimethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480534
5-bromo-6-(methoxymethyl)-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106480535
5-bromo-6-(methoxymethyl)-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106480579
5-bromo-2-(1,4-dimethylpiperazin-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480596
5-bromo-2-(diethylamino)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480654
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480675

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (CID 106480509) is 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is COCc1[nH]c(N2CCN(C)CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The InChIKey is LCSWDGLRAMDBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4OS/c1-15-3-5-16(6-4-15)11-13-8(7-17-2)9(12)10(18)14-11/h3-7H2,1-2H3,(H,13,14,18).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione has a molecular weight of 333.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).