(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate

C10H13F3N2O5S — CID 58203520

IUPAC(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCOc1nc(OC)c(C(C)C)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O5S/c1-5(2)6-7(18-3)14-9(19-4)15-8(6)20-21(16,17)10(11,12)13/h5H,1-4H3
InChIKeyHUEMJDZOJJUBFP-UHFFFAOYSA-N
MW330.28 g/mol
LogP1.85
Rot. Bonds5

About (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate

(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate (PubChem CID 58203520) has the molecular formula C10H13F3N2O5S and a molecular weight of 330.28 g/mol. Its IUPAC name is (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate
PubChem CID58203520
Molecular FormulaC10H13F3N2O5S
Molecular Weight330.28 g/mol
Exact Mass330.05
IUPAC Name(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate
SMILESCOc1nc(OC)c(C(C)C)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O5S/c1-5(2)6-7(18-3)14-9(19-4)15-8(6)20-21(16,17)10(11,12)13/h5H,1-4H3
InChIKeyHUEMJDZOJJUBFP-UHFFFAOYSA-N
XLogP1.85
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

5-Tert-butyl-4-(difluoromethoxy)-6-methoxypyrimidine
CID 162378491
5-(2,2-Difluoroethyl)-4,6-dimethoxypyrimidin-2-amine
CID 164907871
5-(2,2-Difluoropropyl)-4,6-dimethoxypyrimidin-2-amine
CID 164907912
4,6-Dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 164907942
5-(2-Fluoroethyl)-4,6-dimethoxypyrimidin-2-amine
CID 164907959
5-(3,3-Difluoropropyl)-4,6-dimethoxypyrimidin-2-amine
CID 164908069
1-(2-Amino-4,6-dimethoxypyrimidin-5-yl)-2,2-difluoroethane-1,1-diol
CID 170742770
4,6-Dimethoxy-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
CID 171779339
(2,6-Dimethoxy-5-propan-2-ylpyrimidin-4-yl) fluoromethanesulfonate
CID 174728635
4,6-Dimethoxy-5-(2,3,3-trifluoropropyl)pyrimidin-2-amine
CID 175471206
2-Butan-2-yl-5-(2,2-difluoroethyl)-4,6-dimethoxypyrimidine
CID 178699271
4-(Difluoromethoxy)-6-methoxy-5-propan-2-ylpyrimidine
CID 162378870

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate (CID 58203520) is (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate is COc1nc(OC)c(C(C)C)c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate?
The InChIKey is HUEMJDZOJJUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O5S/c1-5(2)6-7(18-3)14-9(19-4)15-8(6)20-21(16,17)10(11,12)13/h5H,1-4H3.
What are the key properties of (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate?
(2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate has a molecular weight of 330.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxy-5-propan-2-ylpyrimidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58203520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).