1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea

C20H21N7O3 — CID 42111816

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N7O3/c28-20(24-14-4-5-15-16(13-14)30-12-11-29-15)23-10-9-22-18-6-7-19(27-26-18)25-17-3-1-2-8-21-17/h1-8,13H,9-12H2,(H,22,26)(H,21,25,27)(H2,23,24,28)
InChIKeyIPDBIDPSCNAYQP-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.62
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 42111816) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
PubChem CID42111816
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N7O3/c28-20(24-14-4-5-15-16(13-14)30-12-11-29-15)23-10-9-22-18-6-7-19(27-26-18)25-17-3-1-2-8-21-17/h1-8,13H,9-12H2,(H,22,26)(H,21,25,27)(H2,23,24,28)
InChIKeyIPDBIDPSCNAYQP-UHFFFAOYSA-N
XLogP2.62
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-2-yl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064948
1-phenyl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064857
1-(3,5-difluorophenyl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064952
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288831
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-2-phenoxyacetamide
CID 113050313
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]urea
CID 121072696
4-iodo-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121064919
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
3-fluoro-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121064834
2-(2-chlorophenyl)-N-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 122288805

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea (CID 42111816) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea is O=C(NCCNc1ccc(Nc2ccccn2)nn1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is IPDBIDPSCNAYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c28-20(24-14-4-5-15-16(13-14)30-12-11-29-15)23-10-9-22-18-6-7-19(27-26-18)25-17-3-1-2-8-21-17/h1-8,13H,9-12H2,(H,22,26)(H,21,25,27)(H2,23,24,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 407.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 42111816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).