2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C20H22F3N3O5 — CID 59416321

IUPAC2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOCCOCCOc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O5/c1-2-28-9-10-29-11-12-30-19-25-16-7-8-24-17(16)18(27)26(19)14-3-5-15(6-4-14)31-13-20(21,22)23/h3-8,24H,2,9-13H2,1H3
InChIKeyWARJGVFSHPYFFU-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.09
Rot. Bonds11

About 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 59416321) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID59416321
Molecular FormulaC20H22F3N3O5
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCCOCCOCCOc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H22F3N3O5/c1-2-28-9-10-29-11-12-30-19-25-16-7-8-24-17(16)18(27)26(19)14-3-5-15(6-4-14)31-13-20(21,22)23/h3-8,24H,2,9-13H2,1H3
InChIKeyWARJGVFSHPYFFU-UHFFFAOYSA-N
XLogP3.09
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 59416321) is 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is CCOCCOCCOc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is WARJGVFSHPYFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c1-2-28-9-10-29-11-12-30-19-25-16-7-8-24-17(16)18(27)26(19)14-3-5-15(6-4-14)31-13-20(21,22)23/h3-8,24H,2,9-13H2,1H3.
What are the key properties of 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 441.41 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethoxyethoxy)ethoxy]-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 59416321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).