4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

C18H25N7O4S — CID 146366462

About 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine

4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (PubChem CID 146366462) has the molecular formula C18H25N7O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
• PubChem CID: 146366462
• Molecular Formula: C18H25N7O4S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.17
• IUPAC Name: 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
• SMILES: COCCNc1nccc(NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)n1
• InChI: InChI=1S/C18H25N7O4S/c1-18(2,23-14-7-8-20-17(22-14)21-9-10-28-3)11-29-13-6-4-5-12-15(13)16(19)25-30(26,27)24-12/h4-8,24H,9-11H2,1-3H3,(H2,19,25)(H2,20,21,22,23)
• InChIKey: DYOFWGDDEZZMRY-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 152.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine (CID 146366462) is 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is COCCNc1nccc(NC(C)(C)COc2cccc3c2C(N)=NS(=O)(=O)N3)n1.

What is the InChIKey of 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?

The InChIKey is DYOFWGDDEZZMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O4S/c1-18(2,23-14-7-8-20-17(22-14)21-9-10-28-3)11-29-13-6-4-5-12-15(13)16(19)25-30(26,27)24-12/h4-8,24H,9-11H2,1-3H3,(H2,19,25)(H2,20,21,22,23).

What are the key properties of 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine?

4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 435.51 g/mol, XLogP of 1.18, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 146366462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).