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

C11H15BrN2OS — CID 106479020

IUPAC5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2(C)CCCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-7-8(12)9(16)14-10(13-7)11(2)5-3-4-6-15-11/h3-6H2,1-2H3,(H,13,14,16)
InChIKeyCKPIWGZCYGBTOM-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.63
Rot. Bonds1

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

5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106479020) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
PubChem CID106479020
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione
SMILESCc1[nH]c(C2(C)CCCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2OS/c1-7-8(12)9(16)14-10(13-7)11(2)5-3-4-6-15-11/h3-6H2,1-2H3,(H,13,14,16)
InChIKeyCKPIWGZCYGBTOM-UHFFFAOYSA-N
XLogP3.63
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.63
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-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione (CID 106479020) is 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione is Cc1[nH]c(C2(C)CCCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is CKPIWGZCYGBTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-7-8(12)9(16)14-10(13-7)11(2)5-3-4-6-15-11/h3-6H2,1-2H3,(H,13,14,16).
What are the key properties of 5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione?
5-bromo-6-methyl-2-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 303.23 g/mol, XLogP of 3.63, 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-(2-methyloxan-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).