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

C22H22N4O3 — CID 56946485

IUPAC2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(OC)c(OC)c3)nc1-2
InChIInChI=1S/C22H22N4O3/c1-4-13-5-7-16-17(9-13)25-20(27)10-14-12-23-22(26-21(14)16)24-15-6-8-18(28-2)19(11-15)29-3/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyAYCAETNDBSEFRY-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.96
Rot. Bonds5

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

2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946485) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946485
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(OC)c(OC)c3)nc1-2
InChIInChI=1S/C22H22N4O3/c1-4-13-5-7-16-17(9-13)25-20(27)10-14-12-23-22(26-21(14)16)24-15-6-8-18(28-2)19(11-15)29-3/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)(H,23,24,26)
InChIKeyAYCAETNDBSEFRY-UHFFFAOYSA-N
XLogP3.96
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.96
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-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946485) is 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CCc1ccc2c(c1)NC(=O)Cc1cnc(Nc3ccc(OC)c(OC)c3)nc1-2.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is AYCAETNDBSEFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-13-5-7-16-17(9-13)25-20(27)10-14-12-23-22(26-21(14)16)24-15-6-8-18(28-2)19(11-15)29-3/h5-9,11-12H,4,10H2,1-3H3,(H,25,27)(H,23,24,26).
What are the key properties of 2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,4-dimethoxyanilino)-9-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 390.44 g/mol, XLogP of 3.96, 5 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-ethyl-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).