9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine

C12H11IN4 — CID 141303801

IUPAC9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine
SMILESNc1ncc2c(n1)-c1ccc(I)cc1NCC2
InChIInChI=1S/C12H11IN4/c13-8-1-2-9-10(5-8)15-4-3-7-6-16-12(14)17-11(7)9/h1-2,5-6,15H,3-4H2,(H2,14,16,17)
InChIKeyCCIRFVOLLGICKL-UHFFFAOYSA-N
MW338.15 g/mol
LogP2.30
Rot. Bonds

About 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine

9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine (PubChem CID 141303801) has the molecular formula C12H11IN4 and a molecular weight of 338.15 g/mol. Its IUPAC name is 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine.

Molecular Properties

Compound Name9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine
PubChem CID141303801
Molecular FormulaC12H11IN4
Molecular Weight338.15 g/mol
Exact Mass338.00
IUPAC Name9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine
SMILESNc1ncc2c(n1)-c1ccc(I)cc1NCC2
InChIInChI=1S/C12H11IN4/c13-8-1-2-9-10(5-8)15-4-3-7-6-16-12(14)17-11(7)9/h1-2,5-6,15H,3-4H2,(H2,14,16,17)
InChIKeyCCIRFVOLLGICKL-UHFFFAOYSA-N
XLogP2.30
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine?
The IUPAC name of 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine (CID 141303801) is 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine.
What is the SMILES notation for 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine?
The canonical SMILES for 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine is Nc1ncc2c(n1)-c1ccc(I)cc1NCC2.
What is the InChIKey of 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine?
The InChIKey is CCIRFVOLLGICKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4/c13-8-1-2-9-10(5-8)15-4-3-7-6-16-12(14)17-11(7)9/h1-2,5-6,15H,3-4H2,(H2,14,16,17).
What are the key properties of 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine?
9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine has a molecular weight of 338.15 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine is sourced from PubChem (CID 141303801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).