5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

C21H18BrFN4O4 — CID 1330644

IUPAC5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)c(Br)c1
InChIInChI=1S/C21H18BrFN4O4/c22-17-11-14(3-6-18(17)26-7-9-31-10-8-26)24-12-16-19(28)25-21(30)27(20(16)29)15-4-1-13(23)2-5-15/h1-6,11-12,29H,7-10H2,(H,25,28,30)/b24-12+
InChIKeyIRXKIIKXDICQBW-WYMPLXKRSA-N
MW489.30 g/mol
LogP2.72
Rot. Bonds4

About 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 1330644) has the molecular formula C21H18BrFN4O4 and a molecular weight of 489.30 g/mol. Its IUPAC name is 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID1330644
Molecular FormulaC21H18BrFN4O4
Molecular Weight489.30 g/mol
Exact Mass488.05
IUPAC Name5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)c(Br)c1
InChIInChI=1S/C21H18BrFN4O4/c22-17-11-14(3-6-18(17)26-7-9-31-10-8-26)24-12-16-19(28)25-21(30)27(20(16)29)15-4-1-13(23)2-5-15/h1-6,11-12,29H,7-10H2,(H,25,28,30)/b24-12+
InChIKeyIRXKIIKXDICQBW-WYMPLXKRSA-N
XLogP2.72
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 1330644) is 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)c(Br)c1.
What is the InChIKey of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is IRXKIIKXDICQBW-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18BrFN4O4/c22-17-11-14(3-6-18(17)26-7-9-31-10-8-26)24-12-16-19(28)25-21(30)27(20(16)29)15-4-1-13(23)2-5-15/h1-6,11-12,29H,7-10H2,(H,25,28,30)/b24-12+.
What are the key properties of 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 489.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1330644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).