4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid

C20H20N4O4S — CID 163793114

IUPAC4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
SMILESCC1C=CC=C2C1c1nc(Nc3ccc(S(=O)(=O)O)cc3)ncc1CC(=O)N2C
InChIInChI=1S/C20H20N4O4S/c1-12-4-3-5-16-18(12)19-13(10-17(25)24(16)2)11-21-20(23-19)22-14-6-8-15(9-7-14)29(26,27)28/h3-9,11-12,18H,10H2,1-2H3,(H,21,22,23)(H,26,27,28)
InChIKeyMYNXMCKIEYJDHL-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.65
Rot. Bonds3

About 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid

4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid (PubChem CID 163793114) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
PubChem CID163793114
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
SMILESCC1C=CC=C2C1c1nc(Nc3ccc(S(=O)(=O)O)cc3)ncc1CC(=O)N2C
InChIInChI=1S/C20H20N4O4S/c1-12-4-3-5-16-18(12)19-13(10-17(25)24(16)2)11-21-20(23-19)22-14-6-8-15(9-7-14)29(26,27)28/h3-9,11-12,18H,10H2,1-2H3,(H,21,22,23)(H,26,27,28)
InChIKeyMYNXMCKIEYJDHL-UHFFFAOYSA-N
XLogP2.65
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
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-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid (CID 163793114) is 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid is CC1C=CC=C2C1c1nc(Nc3ccc(S(=O)(=O)O)cc3)ncc1CC(=O)N2C.
What is the InChIKey of 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
The InChIKey is MYNXMCKIEYJDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-4-3-5-16-18(12)19-13(10-17(25)24(16)2)11-21-20(23-19)22-14-6-8-15(9-7-14)29(26,27)28/h3-9,11-12,18H,10H2,1-2H3,(H,21,22,23)(H,26,27,28).
What are the key properties of 4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid?
4-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid has a molecular weight of 412.47 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-[(7,11-dimethyl-6-oxo-11,11a-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 163793114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).