2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol

C13H14N4O2 — CID 117101530

IUPAC2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol
SMILESCOc1nc2c(c(Nc3ccccc3O)n1)CNC2
InChIInChI=1S/C13H14N4O2/c1-19-13-16-10-7-14-6-8(10)12(17-13)15-9-4-2-3-5-11(9)18/h2-5,14,18H,6-7H2,1H3,(H,15,16,17)
InChIKeyJPZGOTYHGAXTSX-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.54
Rot. Bonds3

About 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol

2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol (PubChem CID 117101530) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol
PubChem CID117101530
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol
SMILESCOc1nc2c(c(Nc3ccccc3O)n1)CNC2
InChIInChI=1S/C13H14N4O2/c1-19-13-16-10-7-14-6-8(10)12(17-13)15-9-4-2-3-5-11(9)18/h2-5,14,18H,6-7H2,1H3,(H,15,16,17)
InChIKeyJPZGOTYHGAXTSX-UHFFFAOYSA-N
XLogP1.54
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol?
The IUPAC name of 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol (CID 117101530) is 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol.
What is the SMILES notation for 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol?
The canonical SMILES for 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol is COc1nc2c(c(Nc3ccccc3O)n1)CNC2.
What is the InChIKey of 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol?
The InChIKey is JPZGOTYHGAXTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-19-13-16-10-7-14-6-8(10)12(17-13)15-9-4-2-3-5-11(9)18/h2-5,14,18H,6-7H2,1H3,(H,15,16,17).
What are the key properties of 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol?
2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol has a molecular weight of 258.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol is sourced from PubChem (CID 117101530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).