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

C18H13BrFN3O3 — CID 3312623

IUPAC1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1cc(Br)ccc1-n1c(O)c(/C=N/c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H13BrFN3O3/c1-10-8-11(19)2-7-15(10)23-17(25)14(16(24)22-18(23)26)9-21-13-5-3-12(20)4-6-13/h2-9,25H,1H3,(H,22,24,26)/b21-9+
InChIKeyFAPADNSZDGTOKA-ZVBGSRNCSA-N
MW418.22 g/mol
LogP3.19
Rot. Bonds3

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

1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3312623) has the molecular formula C18H13BrFN3O3 and a molecular weight of 418.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3312623
Molecular FormulaC18H13BrFN3O3
Molecular Weight418.22 g/mol
Exact Mass417.01
IUPAC Name1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1cc(Br)ccc1-n1c(O)c(/C=N/c2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C18H13BrFN3O3/c1-10-8-11(19)2-7-15(10)23-17(25)14(16(24)22-18(23)26)9-21-13-5-3-12(20)4-6-13/h2-9,25H,1H3,(H,22,24,26)/b21-9+
InChIKeyFAPADNSZDGTOKA-ZVBGSRNCSA-N
XLogP3.19
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898
1-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1402559
4-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-methylbenzenesulfonamide
CID 137073647
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
1-(3-chlorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1379781
1-(2,4-dimethylphenyl)-6-hydroxy-5-(methyliminomethyl)pyrimidine-2,4-dione
CID 4647893
5-[(4-acetylphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 137070532
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137074733
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
5-[(4-chlorophenyl)iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1379774
1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075386

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 3312623) is 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is Cc1cc(Br)ccc1-n1c(O)c(/C=N/c2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is FAPADNSZDGTOKA-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13BrFN3O3/c1-10-8-11(19)2-7-15(10)23-17(25)14(16(24)22-18(23)26)9-21-13-5-3-12(20)4-6-13/h2-9,25H,1H3,(H,22,24,26)/b21-9+.
What are the key properties of 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 418.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3312623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).