5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine

C19H17N5 — CID 46861824

IUPAC5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(CN2c3ccccc3C=Cc3ccccc32)c(N)n1
InChIInChI=1S/C19H17N5/c20-18-15(11-22-19(21)23-18)12-24-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)24/h1-11H,12H2,(H4,20,21,22,23)
InChIKeyUPRXQCYUCJQSIA-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.46
Rot. Bonds2

About 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine

5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 46861824) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine
PubChem CID46861824
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(CN2c3ccccc3C=Cc3ccccc32)c(N)n1
InChIInChI=1S/C19H17N5/c20-18-15(11-22-19(21)23-18)12-24-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)24/h1-11H,12H2,(H4,20,21,22,23)
InChIKeyUPRXQCYUCJQSIA-UHFFFAOYSA-N
XLogP3.46
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine (CID 46861824) is 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine is Nc1ncc(CN2c3ccccc3C=Cc3ccccc32)c(N)n1.
What is the InChIKey of 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is UPRXQCYUCJQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c20-18-15(11-22-19(21)23-18)12-24-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)24/h1-11H,12H2,(H4,20,21,22,23).
What are the key properties of 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine?
5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 315.38 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzo[b][1]benzazepin-11-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 46861824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).