1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea

C12H20N4O2 — CID 100696617

IUPAC1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea
SMILESCCCCNC(=O)Nc1ccc(OC(C)C)nn1
InChIInChI=1S/C12H20N4O2/c1-4-5-8-13-12(17)14-10-6-7-11(16-15-10)18-9(2)3/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14,15,17)
InChIKeySFDTVBILQOFWRY-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.19
Rot. Bonds6

About 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea

1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea (PubChem CID 100696617) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea
PubChem CID100696617
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea
SMILESCCCCNC(=O)Nc1ccc(OC(C)C)nn1
InChIInChI=1S/C12H20N4O2/c1-4-5-8-13-12(17)14-10-6-7-11(16-15-10)18-9(2)3/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14,15,17)
InChIKeySFDTVBILQOFWRY-UHFFFAOYSA-N
XLogP2.19
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea?
The IUPAC name of 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea (CID 100696617) is 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea?
The canonical SMILES for 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea is CCCCNC(=O)Nc1ccc(OC(C)C)nn1.
What is the InChIKey of 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea?
The InChIKey is SFDTVBILQOFWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-5-8-13-12(17)14-10-6-7-11(16-15-10)18-9(2)3/h6-7,9H,4-5,8H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea?
1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea has a molecular weight of 252.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(6-propan-2-yloxypyridazin-3-yl)urea is sourced from PubChem (CID 100696617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).