3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol

C9H11F3N2O4 — CID 16732888

IUPAC3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol
SMILESCOc1cc(CC(O)(O)C(F)(F)F)nc(OC)n1
InChIInChI=1S/C9H11F3N2O4/c1-17-6-3-5(13-7(14-6)18-2)4-8(15,16)9(10,11)12/h3,15-16H,4H2,1-2H3
InChIKeyCMURECDYKKXTJU-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.28
Rot. Bonds4

About 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol

3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol (PubChem CID 16732888) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol.

Molecular Properties

Compound Name3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol
PubChem CID16732888
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol
SMILESCOc1cc(CC(O)(O)C(F)(F)F)nc(OC)n1
InChIInChI=1S/C9H11F3N2O4/c1-17-6-3-5(13-7(14-6)18-2)4-8(15,16)9(10,11)12/h3,15-16H,4H2,1-2H3
InChIKeyCMURECDYKKXTJU-UHFFFAOYSA-N
XLogP0.28
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol?
The IUPAC name of 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol (CID 16732888) is 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol.
What is the SMILES notation for 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol?
The canonical SMILES for 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol is COc1cc(CC(O)(O)C(F)(F)F)nc(OC)n1.
What is the InChIKey of 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol?
The InChIKey is CMURECDYKKXTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c1-17-6-3-5(13-7(14-6)18-2)4-8(15,16)9(10,11)12/h3,15-16H,4H2,1-2H3.
What are the key properties of 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol?
3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol has a molecular weight of 268.19 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxypyrimidin-4-yl)-1,1,1-trifluoropropane-2,2-diol is sourced from PubChem (CID 16732888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).