3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one

C15H10ClF8N5O2 — CID 162446972

IUPAC3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
SMILESN/C=C(\C=N\CC(F)(F)C(F)(F)F)c1c(C(F)(F)F)nc2cc(OCCl)cnn2c1=O
InChIInChI=1S/C15H10ClF8N5O2/c16-6-31-8-1-9-28-11(14(19,20)21)10(12(30)29(9)27-4-8)7(2-25)3-26-5-13(17,18)15(22,23)24/h1-4H,5-6,25H2/b7-2+,26-3+
InChIKeyJDJSLPZFDVXSLB-SBOOOSIJSA-N
MW479.72 g/mol
LogP3.25
Rot. Bonds6

About 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one

3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one (PubChem CID 162446972) has the molecular formula C15H10ClF8N5O2 and a molecular weight of 479.72 g/mol. Its IUPAC name is 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
PubChem CID162446972
Molecular FormulaC15H10ClF8N5O2
Molecular Weight479.72 g/mol
Exact Mass479.04
IUPAC Name3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
SMILESN/C=C(\C=N\CC(F)(F)C(F)(F)F)c1c(C(F)(F)F)nc2cc(OCCl)cnn2c1=O
InChIInChI=1S/C15H10ClF8N5O2/c16-6-31-8-1-9-28-11(14(19,20)21)10(12(30)29(9)27-4-8)7(2-25)3-26-5-13(17,18)15(22,23)24/h1-4H,5-6,25H2/b7-2+,26-3+
InChIKeyJDJSLPZFDVXSLB-SBOOOSIJSA-N
XLogP3.25
TPSA94.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one (CID 162446972) is 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one is N/C=C(\C=N\CC(F)(F)C(F)(F)F)c1c(C(F)(F)F)nc2cc(OCCl)cnn2c1=O.
What is the InChIKey of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one?
The InChIKey is JDJSLPZFDVXSLB-SBOOOSIJSA-N. The full InChI is InChI=1S/C15H10ClF8N5O2/c16-6-31-8-1-9-28-11(14(19,20)21)10(12(30)29(9)27-4-8)7(2-25)3-26-5-13(17,18)15(22,23)24/h1-4H,5-6,25H2/b7-2+,26-3+.
What are the key properties of 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one?
3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one has a molecular weight of 479.72 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-3-(2,2,3,3,3-pentafluoropropylimino)prop-1-en-2-yl]-8-(chloromethoxy)-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 162446972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).