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

C28H28N6O2 — CID 43992993

IUPAC1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)nn2)CC1
InChIInChI=1S/C28H28N6O2/c1-33-17-19-34(20-18-33)27-16-15-26(31-32-27)21-7-9-22(10-8-21)29-28(35)30-23-11-13-25(14-12-23)36-24-5-3-2-4-6-24/h2-16H,17-20H2,1H3,(H2,29,30,35)
InChIKeyNVHOQFRRBPWQKG-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.33
Rot. Bonds6

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

1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea (PubChem CID 43992993) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea
PubChem CID43992993
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea
SMILESCN1CCN(c2ccc(-c3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)nn2)CC1
InChIInChI=1S/C28H28N6O2/c1-33-17-19-34(20-18-33)27-16-15-26(31-32-27)21-7-9-22(10-8-21)29-28(35)30-23-11-13-25(14-12-23)36-24-5-3-2-4-6-24/h2-16H,17-20H2,1H3,(H2,29,30,35)
InChIKeyNVHOQFRRBPWQKG-UHFFFAOYSA-N
XLogP5.33
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(furan-2-yl)-3-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea
CID 43992997
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
1-(2,3-dimethylphenyl)-3-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]urea
CID 43992967
N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-phenoxybenzamide
CID 121046362
2-(4-acetamidophenoxy)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992887
2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41078004
2-(2-methoxyphenoxy)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992910
2-(2-chlorophenyl)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 43992928
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694
2-(3-ethoxyphenoxy)-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]propanamide
CID 43992945
N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 43992920
1-(2,6-dimethoxyphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992738

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea (CID 43992993) is 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea is CN1CCN(c2ccc(-c3ccc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3)nn2)CC1.
What is the InChIKey of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is NVHOQFRRBPWQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-33-17-19-34(20-18-33)27-16-15-26(31-32-27)21-7-9-22(10-8-21)29-28(35)30-23-11-13-25(14-12-23)36-24-5-3-2-4-6-24/h2-16H,17-20H2,1H3,(H2,29,30,35).
What are the key properties of 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea?
1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 480.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 43992993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).