5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

C10H11BrF4N2O2S — CID 106480608

IUPAC5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br
InChIInChI=1S/C10H11BrF4N2O2S/c1-18-2-5-7(11)8(20)17-6(16-5)3-19-4-10(14,15)9(12)13/h9H,2-4H2,1H3,(H,16,17,20)
InChIKeyLFSSLXZCWVWRBT-UHFFFAOYSA-N
MW379.17 g/mol
LogP3.47
Rot. Bonds7

About 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480608) has the molecular formula C10H11BrF4N2O2S and a molecular weight of 379.17 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480608
Molecular FormulaC10H11BrF4N2O2S
Molecular Weight379.17 g/mol
Exact Mass377.97
IUPAC Name5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br
InChIInChI=1S/C10H11BrF4N2O2S/c1-18-2-5-7(11)8(20)17-6(16-5)3-19-4-10(14,15)9(12)13/h9H,2-4H2,1H3,(H,16,17,20)
InChIKeyLFSSLXZCWVWRBT-UHFFFAOYSA-N
XLogP3.47
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106480608) is 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(COCC(F)(F)C(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is LFSSLXZCWVWRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF4N2O2S/c1-18-2-5-7(11)8(20)17-6(16-5)3-19-4-10(14,15)9(12)13/h9H,2-4H2,1H3,(H,16,17,20).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 379.17 g/mol, XLogP of 3.47, 7 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-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).