5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline

C22H21F2N7O2 — CID 157033114

IUPAC5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline
SMILESO=c1[nH]cc(-c2cc(C3CC3)c3nccn3n2)c(=O)[nH]1.[H]/N=C/c1ccccc1NCC(F)F
InChIInChI=1S/C13H11N5O2.C9H10F2N2/c19-12-9(6-15-13(20)16-12)10-5-8(7-1-2-7)11-14-3-4-18(11)17-10;10-9(11)6-13-8-4-2-1-3-7(8)5-12/h3-7H,1-2H2,(H2,15,16,19,20);1-5,9,12-13H,6H2/b;12-5+
InChIKeyLXNACZDMYAVQGJ-UOMILQMYSA-N
MW453.45 g/mol
LogP3.01
Rot. Bonds6

About 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline

5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline (PubChem CID 157033114) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline.

Molecular Properties

Compound Name5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline
PubChem CID157033114
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline
SMILESO=c1[nH]cc(-c2cc(C3CC3)c3nccn3n2)c(=O)[nH]1.[H]/N=C/c1ccccc1NCC(F)F
InChIInChI=1S/C13H11N5O2.C9H10F2N2/c19-12-9(6-15-13(20)16-12)10-5-8(7-1-2-7)11-14-3-4-18(11)17-10;10-9(11)6-13-8-4-2-1-3-7(8)5-12/h3-7H,1-2H2,(H2,15,16,19,20);1-5,9,12-13H,6H2/b;12-5+
InChIKeyLXNACZDMYAVQGJ-UOMILQMYSA-N
XLogP3.01
TPSA131.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline?
The IUPAC name of 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline (CID 157033114) is 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline.
What is the SMILES notation for 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline?
The canonical SMILES for 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline is O=c1[nH]cc(-c2cc(C3CC3)c3nccn3n2)c(=O)[nH]1.[H]/N=C/c1ccccc1NCC(F)F.
What is the InChIKey of 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline?
The InChIKey is LXNACZDMYAVQGJ-UOMILQMYSA-N. The full InChI is InChI=1S/C13H11N5O2.C9H10F2N2/c19-12-9(6-15-13(20)16-12)10-5-8(7-1-2-7)11-14-3-4-18(11)17-10;10-9(11)6-13-8-4-2-1-3-7(8)5-12/h3-7H,1-2H2,(H2,15,16,19,20);1-5,9,12-13H,6H2/b;12-5+.
What are the key properties of 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline?
5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline has a molecular weight of 453.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-cyclopropylimidazo[1,2-b]pyridazin-6-yl)-1H-pyrimidine-2,4-dione;N-(2,2-difluoroethyl)-2-methanimidoylaniline is sourced from PubChem (CID 157033114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).