4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid

C19H16N4O4S — CID 59851102

IUPAC4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
SMILESCN1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)O)cc3)nc2-c2ccccc21
InChIInChI=1S/C19H16N4O4S/c1-23-16-5-3-2-4-15(16)18-12(10-17(23)24)11-20-19(22-18)21-13-6-8-14(9-7-13)28(25,26)27/h2-9,11H,10H2,1H3,(H,20,21,22)(H,25,26,27)
InChIKeyKEXWVGVCXZNPAT-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.65
Rot. Bonds3

About 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid

4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid (PubChem CID 59851102) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
PubChem CID59851102
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
SMILESCN1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)O)cc3)nc2-c2ccccc21
InChIInChI=1S/C19H16N4O4S/c1-23-16-5-3-2-4-15(16)18-12(10-17(23)24)11-20-19(22-18)21-13-6-8-14(9-7-13)28(25,26)27/h2-9,11H,10H2,1H3,(H,20,21,22)(H,25,26,27)
InChIKeyKEXWVGVCXZNPAT-UHFFFAOYSA-N
XLogP2.65
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid (CID 59851102) is 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid is CN1C(=O)Cc2cnc(Nc3ccc(S(=O)(=O)O)cc3)nc2-c2ccccc21.
What is the InChIKey of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
The InChIKey is KEXWVGVCXZNPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-23-16-5-3-2-4-15(16)18-12(10-17(23)24)11-20-19(22-18)21-13-6-8-14(9-7-13)28(25,26)27/h2-9,11H,10H2,1H3,(H,20,21,22)(H,25,26,27).
What are the key properties of 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid has a molecular weight of 396.43 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 59851102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).