2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne

C25H26N4O — CID 123859757

IUPAC2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne
SMILESCC#CC.CN1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc2-c2ccccc21
InChIInChI=1S/C21H20N4O.C4H6/c1-21(2)16-13-22-20(23-14-9-5-4-6-10-14)24-18(16)15-11-7-8-12-17(15)25(3)19(21)26;1-3-4-2/h4-13H,1-3H3,(H,22,23,24);1-2H3
InChIKeyGCGABVFIEFEFDV-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.17
Rot. Bonds2

About 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne

2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne (PubChem CID 123859757) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne.

Molecular Properties

Compound Name2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne
PubChem CID123859757
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne
SMILESCC#CC.CN1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc2-c2ccccc21
InChIInChI=1S/C21H20N4O.C4H6/c1-21(2)16-13-22-20(23-14-9-5-4-6-10-14)24-18(16)15-11-7-8-12-17(15)25(3)19(21)26;1-3-4-2/h4-13H,1-3H3,(H,22,23,24);1-2H3
InChIKeyGCGABVFIEFEFDV-UHFFFAOYSA-N
XLogP5.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;iodomethane
CID 123863864
5,5,7-trimethyl-2-(methylamino)pyrimido[5,4-d][1]benzazepin-6-one
CID 58146105
2-anilino-5,5-dimethyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-one
CID 134131474
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonic acid
CID 59851102
7-methyl-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851682
7-methyl-2-(4-pyrrolidin-1-ylsulfonylanilino)-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59852010
4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-pyridin-3-ylbenzamide
CID 59851367
4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]benzamide
CID 129162811
7-methyl-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-5H-pyrimido[5,4-d][1]benzazepin-6-one
CID 59851148
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59851483
N-[(5-methylfuran-2-yl)methyl]-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
CID 59852070
N-(1-ethynylcyclohexyl)-4-[(7-methyl-6-oxo-5H-pyrimido[5,4-d][1]benzazepin-2-yl)amino]benzenesulfonamide
CID 59851510

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne?
The IUPAC name of 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne (CID 123859757) is 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne.
What is the SMILES notation for 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne?
The canonical SMILES for 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne is CC#CC.CN1C(=O)C(C)(C)c2cnc(Nc3ccccc3)nc2-c2ccccc21.
What is the InChIKey of 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne?
The InChIKey is GCGABVFIEFEFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.C4H6/c1-21(2)16-13-22-20(23-14-9-5-4-6-10-14)24-18(16)15-11-7-8-12-17(15)25(3)19(21)26;1-3-4-2/h4-13H,1-3H3,(H,22,23,24);1-2H3.
What are the key properties of 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne?
2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne has a molecular weight of 398.51 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5,5,7-trimethylpyrimido[5,4-d][1]benzazepin-6-one;but-2-yne is sourced from PubChem (CID 123859757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).