4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine

C19H16ClN8O+ — CID 140809026

About 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine

4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine (PubChem CID 140809026) has the molecular formula C19H16ClN8O+ and a molecular weight of 407.85 g/mol. Its IUPAC name is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine
• PubChem CID: 140809026
• Molecular Formula: C19H16ClN8O+
• Molecular Weight: 407.85 g/mol
• Exact Mass: 407.11
• IUPAC Name: 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine
• SMILES: [C-]#[N+]c1c(N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)nc[n+](O)c1N
• InChI: InChI=1S/C19H15ClN8O/c1-11(25-19-17(22-2)18(21)27(29)10-24-19)13-8-15-23-9-14(20)28(15)26-16(13)12-6-4-3-5-7-12/h3-11,29H,1H3,(H2,21,25)/p+1/t11-/m0/s1
• InChIKey: VZLUZOTVRZNJAS-NSHDSACASA-O
• XLogP: 3.28
• TPSA: 109.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.85
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine?

The IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine (CID 140809026) is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine.

What is the SMILES notation for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine?

The canonical SMILES for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine is [C-]#[N+]c1c(N[C@@H](C)c2cc3ncc(Cl)n3nc2-c2ccccc2)nc[n+](O)c1N.

What is the InChIKey of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine?

The InChIKey is VZLUZOTVRZNJAS-NSHDSACASA-O. The full InChI is InChI=1S/C19H15ClN8O/c1-11(25-19-17(22-2)18(21)27(29)10-24-19)13-8-15-23-9-14(20)28(15)26-16(13)12-6-4-3-5-7-12/h3-11,29H,1H3,(H2,21,25)/p+1/t11-/m0/s1.

What are the key properties of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine?

4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine has a molecular weight of 407.85 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-1-hydroxy-5-isocyanopyrimidin-1-ium-4,6-diamine is sourced from PubChem (CID 140809026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).