(E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine

C18H18N6O2 — CID 91895662

IUPAC(E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine
SMILESCOC1=C/C(=N/c2nccc(-c3cnn4ncccc34)n2)CC(OC)C1
InChIInChI=1S/C18H18N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-8,11,14H,9-10H2,1-2H3/b22-12-
InChIKeyNFLOFYZQDWJNHS-UUYOSTAYSA-N
MW350.38 g/mol
LogP2.60
Rot. Bonds4

About (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine

(E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine (PubChem CID 91895662) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine
PubChem CID91895662
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name(E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine
SMILESCOC1=C/C(=N/c2nccc(-c3cnn4ncccc34)n2)CC(OC)C1
InChIInChI=1S/C18H18N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-8,11,14H,9-10H2,1-2H3/b22-12-
InChIKeyNFLOFYZQDWJNHS-UUYOSTAYSA-N
XLogP2.60
TPSA86.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine (CID 91895662) is (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine is COC1=C/C(=N/c2nccc(-c3cnn4ncccc34)n2)CC(OC)C1.
What is the InChIKey of (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine?
The InChIKey is NFLOFYZQDWJNHS-UUYOSTAYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-25-13-8-12(9-14(10-13)26-2)22-18-19-7-5-16(23-18)15-11-21-24-17(15)4-3-6-20-24/h3-8,11,14H,9-10H2,1-2H3/b22-12-.
What are the key properties of (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine?
(E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine has a molecular weight of 350.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-dimethoxy-N-(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)cyclohex-2-en-1-imine is sourced from PubChem (CID 91895662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).