N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide

C22H23N7O5 — CID 126695143

About N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide

N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide (PubChem CID 126695143) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide.

Molecular Properties

• Compound Name: N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
• PubChem CID: 126695143
• Molecular Formula: C22H23N7O5
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.18
• IUPAC Name: N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide
• SMILES: N/N=C(/COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O)NN
• InChI: InChI=1S/C22H23N7O5/c23-27-19(28-24)12-31-14-3-4-16-13(8-14)5-7-29-17(16)9-20(26-22(29)30)32-10-15-11-33-21-18(34-15)2-1-6-25-21/h1-4,6,8-9,15H,5,7,10-12,23-24H2,(H,27,28)
• InChIKey: HQPCVCYNOBFOAL-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 161.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

The IUPAC name of N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide (CID 126695143) is N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide.

What is the SMILES notation for N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

The canonical SMILES for N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide is N/N=C(/COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O)NN.

What is the InChIKey of N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

The InChIKey is HQPCVCYNOBFOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5/c23-27-19(28-24)12-31-14-3-4-16-13(8-14)5-7-29-17(16)9-20(26-22(29)30)32-10-15-11-33-21-18(34-15)2-1-6-25-21/h1-4,6,8-9,15H,5,7,10-12,23-24H2,(H,27,28).

What are the key properties of N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide?

N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide has a molecular weight of 465.47 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-diamino-2-[[2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl]oxy]ethanimidamide is sourced from PubChem (CID 126695143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).