1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea

C22H22FN5O3 — CID 53154140

IUPAC1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1F
InChIInChI=1S/C22H22FN5O3/c1-30-20-7-5-17(14-18(20)23)25-22(29)24-16-4-2-3-15(13-16)19-6-8-21(27-26-19)28-9-11-31-12-10-28/h2-8,13-14H,9-12H2,1H3,(H2,24,25,29)
InChIKeyLGKGJZNVIPBWCN-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.77
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea

1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea (PubChem CID 53154140) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea
PubChem CID53154140
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1F
InChIInChI=1S/C22H22FN5O3/c1-30-20-7-5-17(14-18(20)23)25-22(29)24-16-4-2-3-15(13-16)19-6-8-21(27-26-19)28-9-11-31-12-10-28/h2-8,13-14H,9-12H2,1H3,(H2,24,25,29)
InChIKeyLGKGJZNVIPBWCN-UHFFFAOYSA-N
XLogP3.77
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea (CID 53154140) is 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea is COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea?
The InChIKey is LGKGJZNVIPBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-30-20-7-5-17(14-18(20)23)25-22(29)24-16-4-2-3-15(13-16)19-6-8-21(27-26-19)28-9-11-31-12-10-28/h2-8,13-14H,9-12H2,1H3,(H2,24,25,29).
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea?
1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 423.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-3-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 53154140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).