7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one

C12H13F3N4O — CID 102339635

IUPAC7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
SMILESCCCCNc1ccc2nc(=O)cc(C(F)(F)F)n2n1
InChIInChI=1S/C12H13F3N4O/c1-2-3-6-16-9-4-5-10-17-11(20)7-8(12(13,14)15)19(10)18-9/h4-5,7H,2-3,6H2,1H3,(H,16,18)
InChIKeyDAGNSAGAMJVBNC-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.32
Rot. Bonds4

About 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one

7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one (PubChem CID 102339635) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one.

Molecular Properties

Compound Name7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
PubChem CID102339635
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one
SMILESCCCCNc1ccc2nc(=O)cc(C(F)(F)F)n2n1
InChIInChI=1S/C12H13F3N4O/c1-2-3-6-16-9-4-5-10-17-11(20)7-8(12(13,14)15)19(10)18-9/h4-5,7H,2-3,6H2,1H3,(H,16,18)
InChIKeyDAGNSAGAMJVBNC-UHFFFAOYSA-N
XLogP2.32
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
The IUPAC name of 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one (CID 102339635) is 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one.
What is the SMILES notation for 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
The canonical SMILES for 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one is CCCCNc1ccc2nc(=O)cc(C(F)(F)F)n2n1.
What is the InChIKey of 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
The InChIKey is DAGNSAGAMJVBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-2-3-6-16-9-4-5-10-17-11(20)7-8(12(13,14)15)19(10)18-9/h4-5,7H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one?
7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one has a molecular weight of 286.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butylamino)-4-(trifluoromethyl)pyrimido[1,2-b]pyridazin-2-one is sourced from PubChem (CID 102339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).