2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol

C14H9BrN4O2 — CID 135684440

IUPAC2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol
SMILESOc1oc(-c2ccc(Br)cc2)nc1/C=N/c1ncccn1
InChIInChI=1S/C14H9BrN4O2/c15-10-4-2-9(3-5-10)12-19-11(13(20)21-12)8-18-14-16-6-1-7-17-14/h1-8,20H/b18-8+
InChIKeyAGOIFNBPURMOLH-QGMBQPNBSA-N
MW345.16 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol

2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol (PubChem CID 135684440) has the molecular formula C14H9BrN4O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol
PubChem CID135684440
Molecular FormulaC14H9BrN4O2
Molecular Weight345.16 g/mol
Exact Mass343.99
IUPAC Name2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol
SMILESOc1oc(-c2ccc(Br)cc2)nc1/C=N/c1ncccn1
InChIInChI=1S/C14H9BrN4O2/c15-10-4-2-9(3-5-10)12-19-11(13(20)21-12)8-18-14-16-6-1-7-17-14/h1-8,20H/b18-8+
InChIKeyAGOIFNBPURMOLH-QGMBQPNBSA-N
XLogP3.35
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4-(phenyliminomethyl)-1,3-oxazol-5-ol
CID 4022557
2-(4-bromophenyl)-4-[(E)-1,3-thiazol-2-yliminomethyl]-1,3-oxazol-5-ol
CID 135614191
5-bromo-2-[[2-(4-bromophenyl)-5-hydroxy-1,3-oxazol-4-yl]methylideneamino]benzoic acid
CID 4306298
2-(4-chlorophenyl)-4-(pyridin-2-yliminomethyl)-1,3-oxazol-5-ol
CID 3426164
4-[(4-bromophenyl)iminomethyl]-2-(4-nitrophenyl)-1,3-oxazol-5-ol
CID 5006778
2-phenyl-4-[(E)-1,3-thiazol-2-yliminomethyl]-1,3-oxazol-5-ol
CID 135432812
4-[(E)-(4,6-dimethylpyrimidin-2-yl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 135420862
4-[(3-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 3983604
4-[(2-bromophenyl)iminomethyl]-2-(4-chlorophenyl)-1,3-oxazol-5-ol
CID 5201918
4-[(4-methylphenyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 571303
4-[(2-chlorophenyl)iminomethyl]-2-(4-methylphenyl)-1,3-oxazol-5-ol
CID 4247751
2-phenyl-4-[(4-sulfanylphenyl)iminomethyl]-1,3-oxazol-5-ol
CID 137235106

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol?
The IUPAC name of 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol (CID 135684440) is 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol?
The canonical SMILES for 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol is Oc1oc(-c2ccc(Br)cc2)nc1/C=N/c1ncccn1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol?
The InChIKey is AGOIFNBPURMOLH-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H9BrN4O2/c15-10-4-2-9(3-5-10)12-19-11(13(20)21-12)8-18-14-16-6-1-7-17-14/h1-8,20H/b18-8+.
What are the key properties of 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol?
2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol has a molecular weight of 345.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(E)-pyrimidin-2-yliminomethyl]-1,3-oxazol-5-ol is sourced from PubChem (CID 135684440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).