2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C18H14N4O — CID 45379344

IUPAC2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccccc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H14N4O/c23-16-10-12-11-19-18(20-13-6-2-1-3-7-13)22-17(12)14-8-4-5-9-15(14)21-16/h1-9,11H,10H2,(H,21,23)(H,19,20,22)
InChIKeyIAKSXYZIQGVUIF-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.38
Rot. Bonds2

About 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379344) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379344
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccccc3)nc2-c2ccccc2N1
InChIInChI=1S/C18H14N4O/c23-16-10-12-11-19-18(20-13-6-2-1-3-7-13)22-17(12)14-8-4-5-9-15(14)21-16/h1-9,11H,10H2,(H,21,23)(H,19,20,22)
InChIKeyIAKSXYZIQGVUIF-UHFFFAOYSA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379344) is 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccccc3)nc2-c2ccccc2N1.
What is the InChIKey of 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is IAKSXYZIQGVUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c23-16-10-12-11-19-18(20-13-6-2-1-3-7-13)22-17(12)14-8-4-5-9-15(14)21-16/h1-9,11H,10H2,(H,21,23)(H,19,20,22).
What are the key properties of 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 302.34 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).