3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea

C28H28N4O2 — CID 13412588

IUPAC3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea
SMILESO=C(NCCCCCn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N4O2/c33-27-20-19-26(23-13-5-1-6-14-23)30-31(27)22-12-4-11-21-29-28(34)32(24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-20H,4,11-12,21-22H2,(H,29,34)
InChIKeyKIMYDFFBBDWMKC-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.63
Rot. Bonds9

About 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea

3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea (PubChem CID 13412588) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea.

Molecular Properties

Compound Name3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea
PubChem CID13412588
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea
SMILESO=C(NCCCCCn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N4O2/c33-27-20-19-26(23-13-5-1-6-14-23)30-31(27)22-12-4-11-21-29-28(34)32(24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-20H,4,11-12,21-22H2,(H,29,34)
InChIKeyKIMYDFFBBDWMKC-UHFFFAOYSA-N
XLogP5.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(6-oxo-3-phenylpyridazin-1-yl)hexyl]-3-propylurea
CID 71317801
1-butyl-3-[3-(6-oxo-3-phenylpyridazin-1-yl)propyl]urea
CID 71317796
2-[4-(methylamino)butyl]-6-phenylpyridazin-3-one
CID 13103478
1-cyclohexyl-3-[4-(6-oxo-3-phenylpyridazin-1-yl)butyl]urea
CID 13412562
N-butyl-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 4064418
3-(6-oxo-3-phenylpyridazin-1-yl)propanoic acid
CID 4086163
2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 72905394
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121051682
2-(3-methyl-6-oxopyridazin-1-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121033306
N-methyl-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-phenylbutanamide
CID 16885772
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3432245
N-[2-oxo-2-[2-(6-oxo-3-phenylpyridazin-1-yl)ethylamino]ethyl]benzamide
CID 121033287

Frequently Asked Questions

What is the IUPAC name of 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea?
The IUPAC name of 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea (CID 13412588) is 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea.
What is the SMILES notation for 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea?
The canonical SMILES for 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea is O=C(NCCCCCn1nc(-c2ccccc2)ccc1=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea?
The InChIKey is KIMYDFFBBDWMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-27-20-19-26(23-13-5-1-6-14-23)30-31(27)22-12-4-11-21-29-28(34)32(24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-20H,4,11-12,21-22H2,(H,29,34).
What are the key properties of 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea?
3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea has a molecular weight of 452.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(6-oxo-3-phenylpyridazin-1-yl)pentyl]-1,1-diphenylurea is sourced from PubChem (CID 13412588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).