2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine

C10H8F5N3O2 — CID 158780073

IUPAC2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine
SMILESCOc1nc2c(c(OC)n1)C(C(F)(F)C(F)(F)F)=NC2
InChIInChI=1S/C10H8F5N3O2/c1-19-7-5-4(17-8(18-7)20-2)3-16-6(5)9(11,12)10(13,14)15/h3H2,1-2H3
InChIKeyIQYPPOXIPDOLAL-UHFFFAOYSA-N
MW297.18 g/mol
LogP1.99
Rot. Bonds3

About 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine

2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine (PubChem CID 158780073) has the molecular formula C10H8F5N3O2 and a molecular weight of 297.18 g/mol. Its IUPAC name is 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine
PubChem CID158780073
Molecular FormulaC10H8F5N3O2
Molecular Weight297.18 g/mol
Exact Mass297.05
IUPAC Name2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine
SMILESCOc1nc2c(c(OC)n1)C(C(F)(F)C(F)(F)F)=NC2
InChIInChI=1S/C10H8F5N3O2/c1-19-7-5-4(17-8(18-7)20-2)3-16-6(5)9(11,12)10(13,14)15/h3H2,1-2H3
InChIKeyIQYPPOXIPDOLAL-UHFFFAOYSA-N
XLogP1.99
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine (CID 158780073) is 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine is COc1nc2c(c(OC)n1)C(C(F)(F)C(F)(F)F)=NC2.
What is the InChIKey of 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is IQYPPOXIPDOLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5N3O2/c1-19-7-5-4(17-8(18-7)20-2)3-16-6(5)9(11,12)10(13,14)15/h3H2,1-2H3.
What are the key properties of 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine?
2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 297.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 158780073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).