2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C10H12F3N3O — CID 103151406

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)COCCc1ncc2c(n1)CNC2
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)6-17-2-1-9-15-4-7-3-14-5-8(7)16-9/h4,14H,1-3,5-6H2
InChIKeyPOVQYQKVWPIMGQ-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.20
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 103151406) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID103151406
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESFC(F)(F)COCCc1ncc2c(n1)CNC2
InChIInChI=1S/C10H12F3N3O/c11-10(12,13)6-17-2-1-9-15-4-7-3-14-5-8(7)16-9/h4,14H,1-3,5-6H2
InChIKeyPOVQYQKVWPIMGQ-UHFFFAOYSA-N
XLogP1.20
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 103151406) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is FC(F)(F)COCCc1ncc2c(n1)CNC2.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is POVQYQKVWPIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c11-10(12,13)6-17-2-1-9-15-4-7-3-14-5-8(7)16-9/h4,14H,1-3,5-6H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 247.22 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 103151406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).