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

C11H15BrN2O2S — CID 106480574

IUPAC5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC2CCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2O2S/c1-15-6-8-10(12)11(17)14-9(13-8)5-7-3-2-4-16-7/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyNAJUBWXWLGPQCE-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.77
Rot. Bonds4

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

5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106480574) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106480574
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CC2CCCO2)nc(=S)c1Br
InChIInChI=1S/C11H15BrN2O2S/c1-15-6-8-10(12)11(17)14-9(13-8)5-7-3-2-4-16-7/h7H,2-6H2,1H3,(H,13,14,17)
InChIKeyNAJUBWXWLGPQCE-UHFFFAOYSA-N
XLogP2.77
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106477649
5-bromo-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479051
5-bromo-6-methyl-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106479208
5-bromo-2-(1-ethoxyethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480594
5-bromo-2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480605
5-bromo-6-(methoxymethyl)-2-(2-methoxypropyl)-1H-pyrimidine-4-thione
CID 106480642
5-bromo-6-(methoxymethyl)-2-(1-methoxypropyl)-1H-pyrimidine-4-thione
CID 106480679
5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106480700
5-bromo-2-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480716
5-bromo-6-(methoxymethyl)-2-(2-methyloxolan-2-yl)-1H-pyrimidine-4-thione
CID 106480719
5-bromo-6-(methoxymethyl)-2-(oxolan-2-yl)-1H-pyrimidine-4-thione
CID 106480741
5-bromo-6-(methoxymethyl)-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106480759

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106480574) is 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CC2CCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is NAJUBWXWLGPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-15-6-8-10(12)11(17)14-9(13-8)5-7-3-2-4-16-7/h7H,2-6H2,1H3,(H,13,14,17).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 319.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).