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

C20H18N4O3 — CID 56946481

IUPAC2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H18N4O3/c1-26-16-8-7-13(10-17(16)27-2)22-20-21-11-12-9-18(25)23-15-6-4-3-5-14(15)19(12)24-20/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyFNRMRKUDHUGJBI-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.40
Rot. Bonds4

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

2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946481) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946481
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H18N4O3/c1-26-16-8-7-13(10-17(16)27-2)22-20-21-11-12-9-18(25)23-15-6-4-3-5-14(15)19(12)24-20/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyFNRMRKUDHUGJBI-UHFFFAOYSA-N
XLogP3.40
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946481) is 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is FNRMRKUDHUGJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-26-16-8-7-13(10-17(16)27-2)22-20-21-11-12-9-18(25)23-15-6-4-3-5-14(15)19(12)24-20/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 362.39 g/mol, XLogP of 3.40, 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)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).