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

C9H11BrN2OS — CID 106480581

IUPAC5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CC2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2OS/c1-13-4-6-7(10)9(14)12-8(11-6)5-2-3-5/h5H,2-4H2,1H3,(H,11,12,14)
InChIKeyGTFKKAFWJYVGBQ-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.93
Rot. Bonds3

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

5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480581) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480581
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CC2)nc(=S)c1Br
InChIInChI=1S/C9H11BrN2OS/c1-13-4-6-7(10)9(14)12-8(11-6)5-2-3-5/h5H,2-4H2,1H3,(H,11,12,14)
InChIKeyGTFKKAFWJYVGBQ-UHFFFAOYSA-N
XLogP2.93
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.93
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-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480581) is 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is GTFKKAFWJYVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c1-13-4-6-7(10)9(14)12-8(11-6)5-2-3-5/h5H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 275.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).