2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one

C19H16N6O4 — CID 118918643

About 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one

2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one (PubChem CID 118918643) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one.

Molecular Properties

• Compound Name: 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
• PubChem CID: 118918643
• Molecular Formula: C19H16N6O4
• Molecular Weight: 392.38 g/mol
• Exact Mass: 392.12
• IUPAC Name: 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one
• SMILES: COc1cc(N)cc(Nc2ncc3c(n2)c2ccc([N+](=O)[O-])cc2c(=O)n3C)c1
• InChI: InChI=1S/C19H16N6O4/c1-24-16-9-21-19(22-11-5-10(20)6-13(7-11)29-2)23-17(16)14-4-3-12(25(27)28)8-15(14)18(24)26/h3-9H,20H2,1-2H3,(H,21,22,23)
• InChIKey: URICGLRJUOQKEQ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 138.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.38
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?

The IUPAC name of 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one (CID 118918643) is 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one.

What is the SMILES notation for 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?

The canonical SMILES for 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one is COc1cc(N)cc(Nc2ncc3c(n2)c2ccc([N+](=O)[O-])cc2c(=O)n3C)c1.

What is the InChIKey of 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?

The InChIKey is URICGLRJUOQKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-24-16-9-21-19(22-11-5-10(20)6-13(7-11)29-2)23-17(16)14-4-3-12(25(27)28)8-15(14)18(24)26/h3-9H,20H2,1-2H3,(H,21,22,23).

What are the key properties of 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one?

2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one has a molecular weight of 392.38 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-5-methoxyanilino)-5-methyl-8-nitropyrimido[5,4-c]isoquinolin-6-one is sourced from PubChem (CID 118918643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).