N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

C19H18N6O3 — CID 121066468

IUPACN-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1ccc(Nc2cccnc2)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N6O3/c26-19(13-3-4-15-16(10-13)28-12-27-15)22-9-8-21-17-5-6-18(25-24-17)23-14-2-1-7-20-11-14/h1-7,10-11H,8-9,12H2,(H,21,24)(H,22,26)(H,23,25)
InChIKeyXVVCILBXOJTHFC-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.19
Rot. Bonds7

About N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 121066468) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID121066468
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC NameN-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1ccc(Nc2cccnc2)nn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N6O3/c26-19(13-3-4-15-16(10-13)28-12-27-15)22-9-8-21-17-5-6-18(25-24-17)23-14-2-1-7-20-11-14/h1-7,10-11H,8-9,12H2,(H,21,24)(H,22,26)(H,23,25)
InChIKeyXVVCILBXOJTHFC-UHFFFAOYSA-N
XLogP2.19
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121066456
3-bromo-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121066486
N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42111726
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1-benzofuran-2-carboxamide
CID 122289354
5-(furan-2-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122289324
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113050244
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 122321037
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
3,4-dimethyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56699027
N-[6-(3-methylanilino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113045734
2-(1H-indol-3-yl)-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 121066481
N-[(5-pyridin-3-yl-3-pyridinyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 131701996

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 121066468) is N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCNc1ccc(Nc2cccnc2)nn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XVVCILBXOJTHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c26-19(13-3-4-15-16(10-13)28-12-27-15)22-9-8-21-17-5-6-18(25-24-17)23-14-2-1-7-20-11-14/h1-7,10-11H,8-9,12H2,(H,21,24)(H,22,26)(H,23,25).
What are the key properties of N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 121066468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).