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

C18H18ClN7O — CID 121065102

IUPAC1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccncc2)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN7O/c19-13-2-1-3-15(12-13)24-18(27)22-11-10-21-16-4-5-17(26-25-16)23-14-6-8-20-9-7-14/h1-9,12H,10-11H2,(H,21,25)(H,20,23,26)(H2,22,24,27)
InChIKeyOXOCVPUSWOXZGL-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.50
Rot. Bonds7

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

1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 121065102) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
PubChem CID121065102
Molecular FormulaC18H18ClN7O
Molecular Weight383.84 g/mol
Exact Mass383.13
IUPAC Name1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESO=C(NCCNc1ccc(Nc2ccncc2)nn1)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN7O/c19-13-2-1-3-15(12-13)24-18(27)22-11-10-21-16-4-5-17(26-25-16)23-14-6-8-20-9-7-14/h1-9,12H,10-11H2,(H,21,25)(H,20,23,26)(H2,22,24,27)
InChIKeyOXOCVPUSWOXZGL-UHFFFAOYSA-N
XLogP3.50
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.50
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-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065114
1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122289294
1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065120
4-chloro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700446
2-(4-chlorophenyl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 121065101
1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122289048
2-chloro-6-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700402
2-(3-methylphenyl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 122289096
1-phenyl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064857
3,4-dimethyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56699027
4-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700102
4-acetyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289215

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (CID 121065102) is 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is O=C(NCCNc1ccc(Nc2ccncc2)nn1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is OXOCVPUSWOXZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O/c19-13-2-1-3-15(12-13)24-18(27)22-11-10-21-16-4-5-17(26-25-16)23-14-6-8-20-9-7-14/h1-9,12H,10-11H2,(H,21,25)(H,20,23,26)(H2,22,24,27).
What are the key properties of 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 383.84 g/mol, XLogP of 3.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 121065102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).