2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C21H20N4O3 — CID 56946483

IUPAC2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C21H20N4O3/c1-12-4-6-15-16(8-12)24-19(26)9-13-11-22-21(25-20(13)15)23-14-5-7-17(27-2)18(10-14)28-3/h4-8,10-11H,9H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyFLIWVEYTAZJTHC-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.71
Rot. Bonds4

About 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946483) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946483
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(C)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C21H20N4O3/c1-12-4-6-15-16(8-12)24-19(26)9-13-11-22-21(25-20(13)15)23-14-5-7-17(27-2)18(10-14)28-3/h4-8,10-11H,9H2,1-3H3,(H,24,26)(H,22,23,25)
InChIKeyFLIWVEYTAZJTHC-UHFFFAOYSA-N
XLogP3.71
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946483) is 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(C)cc2NC(=O)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is FLIWVEYTAZJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-12-4-6-15-16(8-12)24-19(26)9-13-11-22-21(25-20(13)15)23-14-5-7-17(27-2)18(10-14)28-3/h4-8,10-11H,9H2,1-3H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 376.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-9-methyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).