1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea

C18H19FN6O — CID 71799952

IUPAC1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2ccc(-n3cccc3)nn2)cc1F
InChIInChI=1S/C18H19FN6O/c1-13-4-5-14(12-15(13)19)22-18(26)21-9-8-20-16-6-7-17(24-23-16)25-10-2-3-11-25/h2-7,10-12H,8-9H2,1H3,(H,20,23)(H2,21,22,26)
InChIKeyRPQNOOBFQJXMAH-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.95
Rot. Bonds6

About 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea

1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea (PubChem CID 71799952) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
PubChem CID71799952
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
SMILESCc1ccc(NC(=O)NCCNc2ccc(-n3cccc3)nn2)cc1F
InChIInChI=1S/C18H19FN6O/c1-13-4-5-14(12-15(13)19)22-18(26)21-9-8-20-16-6-7-17(24-23-16)25-10-2-3-11-25/h2-7,10-12H,8-9H2,1H3,(H,20,23)(H2,21,22,26)
InChIKeyRPQNOOBFQJXMAH-UHFFFAOYSA-N
XLogP2.95
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 47000825
1-(3-chloro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307308
1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065120
1-(2-ethylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307316
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
1-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 122327145
1-(4-methylphenyl)-3-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654396
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56921964
1-(3-fluoro-4-methylphenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290805
4-bromo-N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122307616
1-(3,5-dimethylphenyl)-3-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654464

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea (CID 71799952) is 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea is Cc1ccc(NC(=O)NCCNc2ccc(-n3cccc3)nn2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
The InChIKey is RPQNOOBFQJXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-13-4-5-14(12-15(13)19)22-18(26)21-9-8-20-16-6-7-17(24-23-16)25-10-2-3-11-25/h2-7,10-12H,8-9H2,1H3,(H,20,23)(H2,21,22,26).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea?
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea has a molecular weight of 354.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea is sourced from PubChem (CID 71799952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).