2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C18H13IN4O — CID 45379345

IUPAC2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H13IN4O/c19-12-5-7-13(8-6-12)21-18-20-10-11-9-16(24)22-15-4-2-1-3-14(15)17(11)23-18/h1-8,10H,9H2,(H,22,24)(H,20,21,23)
InChIKeyWTINBRGDWRUTBK-UHFFFAOYSA-N
MW428.23 g/mol
LogP3.99
Rot. Bonds2

About 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379345) has the molecular formula C18H13IN4O and a molecular weight of 428.23 g/mol. Its IUPAC name is 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379345
Molecular FormulaC18H13IN4O
Molecular Weight428.23 g/mol
Exact Mass428.01
IUPAC Name2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H13IN4O/c19-12-5-7-13(8-6-12)21-18-20-10-11-9-16(24)22-15-4-2-1-3-14(15)17(11)23-18/h1-8,10H,9H2,(H,22,24)(H,20,21,23)
InChIKeyWTINBRGDWRUTBK-UHFFFAOYSA-N
XLogP3.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 53.99
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 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379345) is 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(I)cc3)nc2-c2ccccc2N1.
What is the InChIKey of 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is WTINBRGDWRUTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN4O/c19-12-5-7-13(8-6-12)21-18-20-10-11-9-16(24)22-15-4-2-1-3-14(15)17(11)23-18/h1-8,10H,9H2,(H,22,24)(H,20,21,23).
What are the key properties of 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 428.23 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodoanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).