1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea

C24H28N6O2 — CID 43992111

IUPAC1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCN(C)CC4)nn3)c2)cc1
InChIInChI=1S/C24H28N6O2/c1-3-32-21-9-7-19(8-10-21)25-24(31)26-20-6-4-5-18(17-20)22-11-12-23(28-27-22)30-15-13-29(2)14-16-30/h4-12,17H,3,13-16H2,1-2H3,(H2,25,26,31)
InChIKeyHIRSPQXIOAUUOP-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.94
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea

1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea (PubChem CID 43992111) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea
PubChem CID43992111
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea
SMILESCCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCN(C)CC4)nn3)c2)cc1
InChIInChI=1S/C24H28N6O2/c1-3-32-21-9-7-19(8-10-21)25-24(31)26-20-6-4-5-18(17-20)22-11-12-23(28-27-22)30-15-13-29(2)14-16-30/h4-12,17H,3,13-16H2,1-2H3,(H2,25,26,31)
InChIKeyHIRSPQXIOAUUOP-UHFFFAOYSA-N
XLogP3.94
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea (CID 43992111) is 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea is CCOc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCN(C)CC4)nn3)c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea?
The InChIKey is HIRSPQXIOAUUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-32-21-9-7-19(8-10-21)25-24(31)26-20-6-4-5-18(17-20)22-11-12-23(28-27-22)30-15-13-29(2)14-16-30/h4-12,17H,3,13-16H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea?
1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea has a molecular weight of 432.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea is sourced from PubChem (CID 43992111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).