6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine

C20H19N5O — CID 46888291

IUPAC6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine
SMILESNc1cc(OCCN2c3ccccc3C=Cc3ccccc32)nc(N)n1
InChIInChI=1S/C20H19N5O/c21-18-13-19(24-20(22)23-18)26-12-11-25-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)25/h1-10,13H,11-12H2,(H4,21,22,23,24)
InChIKeyDYGCPYMUBORMHR-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.34
Rot. Bonds4

About 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine

6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine (PubChem CID 46888291) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine
PubChem CID46888291
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine
SMILESNc1cc(OCCN2c3ccccc3C=Cc3ccccc32)nc(N)n1
InChIInChI=1S/C20H19N5O/c21-18-13-19(24-20(22)23-18)26-12-11-25-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)25/h1-10,13H,11-12H2,(H4,21,22,23,24)
InChIKeyDYGCPYMUBORMHR-UHFFFAOYSA-N
XLogP3.34
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine 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 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine?
The IUPAC name of 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine (CID 46888291) is 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine is Nc1cc(OCCN2c3ccccc3C=Cc3ccccc32)nc(N)n1.
What is the InChIKey of 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine?
The InChIKey is DYGCPYMUBORMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c21-18-13-19(24-20(22)23-18)26-12-11-25-16-7-3-1-5-14(16)9-10-15-6-2-4-8-17(15)25/h1-10,13H,11-12H2,(H4,21,22,23,24).
What are the key properties of 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine?
6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine has a molecular weight of 345.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzo[b][1]benzazepin-11-ylethoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 46888291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).