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

C24H18N6O2 — CID 6539398

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESc1ccc(-c2ccc3c(-c4ccnc(Nc5ccc6c(c5)OCCO6)n4)cnn3n2)cc1
InChIInChI=1S/C24H18N6O2/c1-2-4-16(5-3-1)19-7-8-21-18(15-26-30(21)29-19)20-10-11-25-24(28-20)27-17-6-9-22-23(14-17)32-13-12-31-22/h1-11,14-15H,12-13H2,(H,25,27,28)
InChIKeyHJWJIQIDROUCNV-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.37
Rot. Bonds4

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539398) 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-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539398
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESc1ccc(-c2ccc3c(-c4ccnc(Nc5ccc6c(c5)OCCO6)n4)cnn3n2)cc1
InChIInChI=1S/C24H18N6O2/c1-2-4-16(5-3-1)19-7-8-21-18(15-26-30(21)29-19)20-10-11-25-24(28-20)27-17-6-9-22-23(14-17)32-13-12-31-22/h1-11,14-15H,12-13H2,(H,25,27,28)
InChIKeyHJWJIQIDROUCNV-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-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539398) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-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-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is c1ccc(-c2ccc3c(-c4ccnc(Nc5ccc6c(c5)OCCO6)n4)cnn3n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is HJWJIQIDROUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2/c1-2-4-16(5-3-1)19-7-8-21-18(15-26-30(21)29-19)20-10-11-25-24(28-20)27-17-6-9-22-23(14-17)32-13-12-31-22/h1-11,14-15H,12-13H2,(H,25,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-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-(6-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).