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

C19H16N4O2 — CID 45379608

IUPAC2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1cc(O)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C19H16N4O2/c1-11-8-13(24)6-7-15(11)22-19-20-10-12-9-17(25)21-16-5-3-2-4-14(16)18(12)23-19/h2-8,10,24H,9H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyCDACNIVVKYXGBO-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.40
Rot. Bonds2

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

2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 45379608) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID45379608
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCc1cc(O)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2
InChIInChI=1S/C19H16N4O2/c1-11-8-13(24)6-7-15(11)22-19-20-10-12-9-17(25)21-16-5-3-2-4-14(16)18(12)23-19/h2-8,10,24H,9H2,1H3,(H,21,25)(H,20,22,23)
InChIKeyCDACNIVVKYXGBO-UHFFFAOYSA-N
XLogP3.40
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.40
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-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 45379608) is 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is Cc1cc(O)ccc1Nc1ncc2c(n1)-c1ccccc1NC(=O)C2.
What is the InChIKey of 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is CDACNIVVKYXGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-11-8-13(24)6-7-15(11)22-19-20-10-12-9-17(25)21-16-5-3-2-4-14(16)18(12)23-19/h2-8,10,24H,9H2,1H3,(H,21,25)(H,20,22,23).
What are the key properties of 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 332.36 g/mol, XLogP of 3.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methylanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 45379608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).