1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea

C20H23N7O — CID 121065114

IUPAC1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1cc(C)cc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)c1
InChIInChI=1S/C20H23N7O/c1-14-11-15(2)13-17(12-14)25-20(28)23-10-9-22-18-3-4-19(27-26-18)24-16-5-7-21-8-6-16/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)(H,21,24,27)(H2,23,25,28)
InChIKeyTUFAHVZHRZNVEU-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.47
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea

1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 121065114) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
PubChem CID121065114
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1cc(C)cc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)c1
InChIInChI=1S/C20H23N7O/c1-14-11-15(2)13-17(12-14)25-20(28)23-10-9-22-18-3-4-19(27-26-18)24-16-5-7-21-8-6-16/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)(H,21,24,27)(H2,23,25,28)
InChIKeyTUFAHVZHRZNVEU-UHFFFAOYSA-N
XLogP3.47
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065120
1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122289294
1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065102
1-(2-methoxyphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 42111951
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654464
1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122289048
3,4-dimethyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56699027
2-(3-methylphenyl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 122289096
4-acetyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289215
1-(3,5-dimethylphenyl)-3-pyridin-4-ylurea
CID 47385463
4-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700102
4-chloro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700446

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (CID 121065114) is 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is Cc1cc(C)cc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is TUFAHVZHRZNVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-14-11-15(2)13-17(12-14)25-20(28)23-10-9-22-18-3-4-19(27-26-18)24-16-5-7-21-8-6-16/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)(H,21,24,27)(H2,23,25,28).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 377.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 121065114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).