9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine

C18H13ClN4 — CID 13225504

IUPAC9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H13ClN4/c19-13-6-7-14-15(8-13)16(11-4-2-1-3-5-11)21-9-12-10-22-18(20)23-17(12)14/h1-8,10H,9H2,(H2,20,22,23)
InChIKeyHWHLHTJZDOBGNE-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.73
Rot. Bonds1

About 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine

9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine (PubChem CID 13225504) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine.

Molecular Properties

Compound Name9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
PubChem CID13225504
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine
SMILESNc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H13ClN4/c19-13-6-7-14-15(8-13)16(11-4-2-1-3-5-11)21-9-12-10-22-18(20)23-17(12)14/h1-8,10H,9H2,(H2,20,22,23)
InChIKeyHWHLHTJZDOBGNE-UHFFFAOYSA-N
XLogP3.73
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The IUPAC name of 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine (CID 13225504) is 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine.
What is the SMILES notation for 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The canonical SMILES for 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine is Nc1ncc2c(n1)-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
The InChIKey is HWHLHTJZDOBGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4/c19-13-6-7-14-15(8-13)16(11-4-2-1-3-5-11)21-9-12-10-22-18(20)23-17(12)14/h1-8,10H,9H2,(H2,20,22,23).
What are the key properties of 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine?
9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine has a molecular weight of 320.78 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-7-phenyl-5H-pyrimido[5,4-d][2]benzazepin-2-amine is sourced from PubChem (CID 13225504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).