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

C9H13BrN2OS — CID 106479467

IUPAC5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(COC)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2OS/c1-3-4-6-8(10)9(14)12-7(11-6)5-13-2/h3-5H2,1-2H3,(H,11,12,14)
InChIKeyLSHDRBWGGCZPEH-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.00
Rot. Bonds4

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

5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479467) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479467
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(COC)nc(=S)c1Br
InChIInChI=1S/C9H13BrN2OS/c1-3-4-6-8(10)9(14)12-7(11-6)5-13-2/h3-5H2,1-2H3,(H,11,12,14)
InChIKeyLSHDRBWGGCZPEH-UHFFFAOYSA-N
XLogP3.00
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479467) is 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(COC)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is LSHDRBWGGCZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-3-4-6-8(10)9(14)12-7(11-6)5-13-2/h3-5H2,1-2H3,(H,11,12,14).
What are the key properties of 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 277.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).