1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea

C15H20F2N4O2 — CID 156564115

IUPAC1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea
SMILESC=CCCNC(=O)Nc1cc(C(F)F)cc(OC2CN(C)C2)n1
InChIInChI=1S/C15H20F2N4O2/c1-3-4-5-18-15(22)20-12-6-10(14(16)17)7-13(19-12)23-11-8-21(2)9-11/h3,6-7,11,14H,1,4-5,8-9H2,2H3,(H2,18,19,20,22)
InChIKeyNDURZQFXODTGQY-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.41
Rot. Bonds7

About 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea

1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea (PubChem CID 156564115) has the molecular formula C15H20F2N4O2 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea.

Molecular Properties

Compound Name1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea
PubChem CID156564115
Molecular FormulaC15H20F2N4O2
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Name1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea
SMILESC=CCCNC(=O)Nc1cc(C(F)F)cc(OC2CN(C)C2)n1
InChIInChI=1S/C15H20F2N4O2/c1-3-4-5-18-15(22)20-12-6-10(14(16)17)7-13(19-12)23-11-8-21(2)9-11/h3,6-7,11,14H,1,4-5,8-9H2,2H3,(H2,18,19,20,22)
InChIKeyNDURZQFXODTGQY-UHFFFAOYSA-N
XLogP2.41
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea?
The IUPAC name of 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea (CID 156564115) is 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea.
What is the SMILES notation for 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea?
The canonical SMILES for 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea is C=CCCNC(=O)Nc1cc(C(F)F)cc(OC2CN(C)C2)n1.
What is the InChIKey of 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea?
The InChIKey is NDURZQFXODTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O2/c1-3-4-5-18-15(22)20-12-6-10(14(16)17)7-13(19-12)23-11-8-21(2)9-11/h3,6-7,11,14H,1,4-5,8-9H2,2H3,(H2,18,19,20,22).
What are the key properties of 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea?
1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea has a molecular weight of 326.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-3-[4-(difluoromethyl)-6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]urea is sourced from PubChem (CID 156564115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).