5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

C9H11BrN2OS — CID 106479208

IUPAC5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCO2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2OS/c1-5-7(10)9(14)12-8(11-5)6-3-2-4-13-6/h6H,2-4H2,1H3,(H,11,12,14)
InChIKeyXMCFYSDBNJMNMZ-UHFFFAOYSA-N
MW275.17 g/mol
LogP3.06
Rot. Bonds1

About 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione

5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479208) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479208
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2CCCO2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2OS/c1-5-7(10)9(14)12-8(11-5)6-3-2-4-13-6/h6H,2-4H2,1H3,(H,11,12,14)
InChIKeyXMCFYSDBNJMNMZ-UHFFFAOYSA-N
XLogP3.06
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106475781
5,6-dimethyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106476802
5-ethyl-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106477055
6-ethyl-5-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106478313
5-bromo-2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479042
5-bromo-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479051
5-bromo-2-(1-ethoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479066
5-bromo-2-(1-ethoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479077
5-bromo-2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479080
5-bromo-2-[cyclopropyl(ethoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479119
5-bromo-2-(1-methoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479144
5-bromo-2-(1-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106479150

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione (CID 106479208) is 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2CCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is XMCFYSDBNJMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c1-5-7(10)9(14)12-8(11-5)6-3-2-4-13-6/h6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 275.17 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).