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

C12H16F3N3O2 — CID 102929705

IUPAC2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCOCCOCCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C12H16F3N3O2/c1-19-4-5-20-3-2-10-17-9-7-16-6-8(9)11(18-10)12(13,14)15/h16H,2-7H2,1H3
InChIKeySZMLGTFRGCXPMN-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.30
Rot. Bonds6

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

2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 102929705) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID102929705
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCOCCOCCc1nc2c(c(C(F)(F)F)n1)CNC2
InChIInChI=1S/C12H16F3N3O2/c1-19-4-5-20-3-2-10-17-9-7-16-6-8(9)11(18-10)12(13,14)15/h16H,2-7H2,1H3
InChIKeySZMLGTFRGCXPMN-UHFFFAOYSA-N
XLogP1.30
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 102929705) is 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is COCCOCCc1nc2c(c(C(F)(F)F)n1)CNC2.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is SZMLGTFRGCXPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-19-4-5-20-3-2-10-17-9-7-16-6-8(9)11(18-10)12(13,14)15/h16H,2-7H2,1H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 291.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 102929705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).