N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide

C21H20FN3O2 — CID 46388745

IUPACN-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
SMILESCCCCNC(=O)c1cccc(Oc2ccnc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H20FN3O2/c1-2-3-12-24-21(26)16-5-4-6-18(14-16)27-19-11-13-23-20(25-19)15-7-9-17(22)10-8-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,26)
InChIKeyYAFDIVQFAPQGHI-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.60
Rot. Bonds7

About N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide

N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide (PubChem CID 46388745) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
PubChem CID46388745
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC NameN-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
SMILESCCCCNC(=O)c1cccc(Oc2ccnc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H20FN3O2/c1-2-3-12-24-21(26)16-5-4-6-18(14-16)27-19-11-13-23-20(25-19)15-7-9-17(22)10-8-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,26)
InChIKeyYAFDIVQFAPQGHI-UHFFFAOYSA-N
XLogP4.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.60
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

CID 16109001
CID 16109001
CID 16108977
CID 16108977
CID 16108986
CID 16108986
CID 16108987
CID 16108987
CID 16108997
CID 16108997
CID 23646935
CID 23646935
CID 10783358
CID 10783358
CID 44440292
CID 44440292
CID 71544013
CID 71544013
CID 89463725
CID 89463725
CID 134812827
CID 134812827
CID 117979460
CID 117979460

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
The IUPAC name of N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide (CID 46388745) is N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide.
What is the SMILES notation for N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
The canonical SMILES for N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide is CCCCNC(=O)c1cccc(Oc2ccnc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
The InChIKey is YAFDIVQFAPQGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-2-3-12-24-21(26)16-5-4-6-18(14-16)27-19-11-13-23-20(25-19)15-7-9-17(22)10-8-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,26).
What are the key properties of N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide?
N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide has a molecular weight of 365.41 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide is sourced from PubChem (CID 46388745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).