2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C19H20F3N3O4 — CID 59416195

IUPAC2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCOCCCOc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O4/c1-2-27-10-3-11-28-18-24-16-15(8-9-23-16)17(26)25(18)13-4-6-14(7-5-13)29-12-19(20,21)22/h4-9,23H,2-3,10-12H2,1H3
InChIKeyAMEVCPUBTVNOKZ-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.46
Rot. Bonds9

About 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 59416195) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID59416195
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCOCCCOc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H20F3N3O4/c1-2-27-10-3-11-28-18-24-16-15(8-9-23-16)17(26)25(18)13-4-6-14(7-5-13)29-12-19(20,21)22/h4-9,23H,2-3,10-12H2,1H3
InChIKeyAMEVCPUBTVNOKZ-UHFFFAOYSA-N
XLogP3.46
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 59416195) is 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCOCCCOc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AMEVCPUBTVNOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-2-27-10-3-11-28-18-24-16-15(8-9-23-16)17(26)25(18)13-4-6-14(7-5-13)29-12-19(20,21)22/h4-9,23H,2-3,10-12H2,1H3.
What are the key properties of 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 411.38 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59416195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).