2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one

C9H7F3N4O2 — CID 135417224

IUPAC2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2nccnc12
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)4-18-3-5-15-7-6(8(17)16-5)13-1-2-14-7/h1-2H,3-4H2,(H,14,15,16,17)
InChIKeyDYOIMRSERUBBDU-UHFFFAOYSA-N
MW260.17 g/mol
LogP0.79
Rot. Bonds3

About 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one

2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one (PubChem CID 135417224) has the molecular formula C9H7F3N4O2 and a molecular weight of 260.17 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one
PubChem CID135417224
Molecular FormulaC9H7F3N4O2
Molecular Weight260.17 g/mol
Exact Mass260.05
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one
SMILESO=c1[nH]c(COCC(F)(F)F)nc2nccnc12
InChIInChI=1S/C9H7F3N4O2/c10-9(11,12)4-18-3-5-15-7-6(8(17)16-5)13-1-2-14-7/h1-2H,3-4H2,(H,14,15,16,17)
InChIKeyDYOIMRSERUBBDU-UHFFFAOYSA-N
XLogP0.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one (CID 135417224) is 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one is O=c1[nH]c(COCC(F)(F)F)nc2nccnc12.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one?
The InChIKey is DYOIMRSERUBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O2/c10-9(11,12)4-18-3-5-15-7-6(8(17)16-5)13-1-2-14-7/h1-2H,3-4H2,(H,14,15,16,17).
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one?
2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one has a molecular weight of 260.17 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)-3H-pteridin-4-one is sourced from PubChem (CID 135417224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).