N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine

C24H18N6O2 — CID 6539404

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C24H18N6O2/c1-2-5-16(6-3-1)23-22(19-7-4-11-26-30(19)29-23)18-10-12-25-24(28-18)27-17-8-9-20-21(15-17)32-14-13-31-20/h1-12,15H,13-14H2,(H,25,27,28)
InChIKeyOOFFIMNOURWPHS-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.37
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539404) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539404
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C24H18N6O2/c1-2-5-16(6-3-1)23-22(19-7-4-11-26-30(19)29-23)18-10-12-25-24(28-18)27-17-8-9-20-21(15-17)32-14-13-31-20/h1-12,15H,13-14H2,(H,25,27,28)
InChIKeyOOFFIMNOURWPHS-UHFFFAOYSA-N
XLogP4.37
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539404) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is OOFFIMNOURWPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c1-2-5-16(6-3-1)23-22(19-7-4-11-26-30(19)29-23)18-10-12-25-24(28-18)27-17-8-9-20-21(15-17)32-14-13-31-20/h1-12,15H,13-14H2,(H,25,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 422.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).