4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid

C24H30N6O5 — CID 57401599

About 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid

4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 57401599) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 57401599
• Molecular Formula: C24H30N6O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.23
• IUPAC Name: 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: CCCOCCn1c(=O)nc(NC2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21
• InChI: InChI=1S/C24H30N6O5/c1-3-11-35-12-10-30-19-13-18(16-6-9-20(34-2)25-14-16)28-29-21(19)22(27-24(30)33)26-17-7-4-15(5-8-17)23(31)32/h6,9,13-15,17H,3-5,7-8,10-12H2,1-2H3,(H,31,32)(H,26,27,33)
• InChIKey: NKQQFEHXBMSBBI-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 141.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid (CID 57401599) is 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid is CCCOCCn1c(=O)nc(NC2CCC(C(=O)O)CC2)c2nnc(-c3ccc(OC)nc3)cc21.

What is the InChIKey of 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is NKQQFEHXBMSBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-3-11-35-12-10-30-19-13-18(16-6-9-20(34-2)25-14-16)28-29-21(19)22(27-24(30)33)26-17-7-4-15(5-8-17)23(31)32/h6,9,13-15,17H,3-5,7-8,10-12H2,1-2H3,(H,31,32)(H,26,27,33).

What are the key properties of 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid?

4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-(2-propoxyethyl)pyrimido[5,4-c]pyridazin-8-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57401599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).