1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C21H19BrN4O3S — CID 4657995

IUPAC1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19BrN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,28H,9-12H2,(H,24,27,30)/b23-13+
InChIKeyZRBWWUGOQHMPLG-YDZHTSKRSA-N
MW487.38 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4657995) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4657995
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H19BrN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,28H,9-12H2,(H,24,27,30)/b23-13+
InChIKeyZRBWWUGOQHMPLG-YDZHTSKRSA-N
XLogP3.95
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.95
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 988539
1-(4-fluorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844560
1-(4-chlorophenyl)-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 2844595
5-[(4-bromophenyl)iminomethyl]-1-(3-chloro-4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137144766
5-[(3-bromo-4-morpholin-4-ylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1330644
6-bromo-3-[(4-morpholin-4-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 135481875
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485078
5-[[4-(diethylamino)phenyl]iminomethyl]-6-hydroxy-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3750576
6-hydroxy-5-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2878941
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-morpholin-4-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 135485069
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 137074559

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 4657995) is 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZRBWWUGOQHMPLG-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c22-14-1-5-17(6-2-14)26-20(28)18(19(27)24-21(26)30)13-23-15-3-7-16(8-4-15)25-9-11-29-12-10-25/h1-8,13,28H,9-12H2,(H,24,27,30)/b23-13+.
What are the key properties of 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 487.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-6-hydroxy-5-[(4-morpholin-4-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).