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

C19H20FN7O — CID 121065120

IUPAC1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1F
InChIInChI=1S/C19H20FN7O/c1-13-2-3-15(12-16(13)20)25-19(28)23-11-10-22-17-4-5-18(27-26-17)24-14-6-8-21-9-7-14/h2-9,12H,10-11H2,1H3,(H,22,26)(H,21,24,27)(H2,23,25,28)
InChIKeyOBWLJFFXABRMBP-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.30
Rot. Bonds7

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

1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 121065120) has the molecular formula C19H20FN7O and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
PubChem CID121065120
Molecular FormulaC19H20FN7O
Molecular Weight381.42 g/mol
Exact Mass381.17
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1F
InChIInChI=1S/C19H20FN7O/c1-13-2-3-15(12-16(13)20)25-19(28)23-11-10-22-17-4-5-18(27-26-17)24-14-6-8-21-9-7-14/h2-9,12H,10-11H2,1H3,(H,22,26)(H,21,24,27)(H2,23,25,28)
InChIKeyOBWLJFFXABRMBP-UHFFFAOYSA-N
XLogP3.30
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.30
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-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 47000825
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 71799952
1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065102
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
1-(3-chloro-4-fluorophenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
CID 42111663
1-(2-methoxyphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 42111951
4-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700102
3-fluoro-4-methoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289154
2-(4-fluorophenyl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 121065151

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (CID 121065120) is 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is OBWLJFFXABRMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O/c1-13-2-3-15(12-16(13)20)25-19(28)23-11-10-22-17-4-5-18(27-26-17)24-14-6-8-21-9-7-14/h2-9,12H,10-11H2,1H3,(H,22,26)(H,21,24,27)(H2,23,25,28).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 381.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 121065120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).