1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea

C20H23N7O2 — CID 42111730

IUPAC1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
SMILESCOc1cccc(NC(=O)NCCNc2ccc(Nc3cccc(C)n3)nn2)c1
InChIInChI=1S/C20H23N7O2/c1-14-5-3-8-18(23-14)25-19-10-9-17(26-27-19)21-11-12-22-20(28)24-15-6-4-7-16(13-15)29-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H2,22,24,28)(H,23,25,27)
InChIKeyCHSUAQLZGZWQIO-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.17
Rot. Bonds8

About 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea

1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea (PubChem CID 42111730) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
PubChem CID42111730
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
SMILESCOc1cccc(NC(=O)NCCNc2ccc(Nc3cccc(C)n3)nn2)c1
InChIInChI=1S/C20H23N7O2/c1-14-5-3-8-18(23-14)25-19-10-9-17(26-27-19)21-11-12-22-20(28)24-15-6-4-7-16(13-15)29-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H2,22,24,28)(H,23,25,27)
InChIKeyCHSUAQLZGZWQIO-UHFFFAOYSA-N
XLogP3.17
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea (CID 42111730) is 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea is COc1cccc(NC(=O)NCCNc2ccc(Nc3cccc(C)n3)nn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is CHSUAQLZGZWQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-14-5-3-8-18(23-14)25-19-10-9-17(26-27-19)21-11-12-22-20(28)24-15-6-4-7-16(13-15)29-2/h3-10,13H,11-12H2,1-2H3,(H,21,26)(H2,22,24,28)(H,23,25,27).
What are the key properties of 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea?
1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 393.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 42111730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).