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

C18H14N4O2 — CID 45379492

IUPAC2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H14N4O2/c23-13-7-5-12(6-8-13)20-18-19-10-11-9-16(24)21-15-4-2-1-3-14(15)17(11)22-18/h1-8,10,23H,9H2,(H,21,24)(H,19,20,22)
InChIKeyUJPRBQDQQHDOGH-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.09
Rot. Bonds2

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

2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379492) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379492
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H14N4O2/c23-13-7-5-12(6-8-13)20-18-19-10-11-9-16(24)21-15-4-2-1-3-14(15)17(11)22-18/h1-8,10,23H,9H2,(H,21,24)(H,19,20,22)
InChIKeyUJPRBQDQQHDOGH-UHFFFAOYSA-N
XLogP3.09
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379492) is 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(O)cc3)nc2-c2ccccc2N1.
What is the InChIKey of 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is UJPRBQDQQHDOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c23-13-7-5-12(6-8-13)20-18-19-10-11-9-16(24)21-15-4-2-1-3-14(15)17(11)22-18/h1-8,10,23H,9H2,(H,21,24)(H,19,20,22).
What are the key properties of 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 318.34 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).