5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione

C21H20BrN3O3 — CID 137070493

IUPAC5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
SMILESCc1cc(C)c(-n2c(O)c(/C=N/c3ccc(Br)c(C)c3)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C21H20BrN3O3/c1-11-7-13(3)18(14(4)8-11)25-20(27)16(19(26)24-21(25)28)10-23-15-5-6-17(22)12(2)9-15/h5-10,27H,1-4H3,(H,24,26,28)/b23-10+
InChIKeyCIDICAXTBRBFND-AUEPDCJTSA-N
MW442.31 g/mol
LogP3.98
Rot. Bonds3

About 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione

5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione (PubChem CID 137070493) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
PubChem CID137070493
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
SMILESCc1cc(C)c(-n2c(O)c(/C=N/c3ccc(Br)c(C)c3)c(=O)[nH]c2=O)c(C)c1
InChIInChI=1S/C21H20BrN3O3/c1-11-7-13(3)18(14(4)8-11)25-20(27)16(19(26)24-21(25)28)10-23-15-5-6-17(22)12(2)9-15/h5-10,27H,1-4H3,(H,24,26,28)/b23-10+
InChIKeyCIDICAXTBRBFND-AUEPDCJTSA-N
XLogP3.98
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.98
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-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
5-(ethyliminomethyl)-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 2840209
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
1-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1402559
[4-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-nitrophenyl] thiocyanate
CID 4672410
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
CID 137073754
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 137035530
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione (CID 137070493) is 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione is Cc1cc(C)c(-n2c(O)c(/C=N/c3ccc(Br)c(C)c3)c(=O)[nH]c2=O)c(C)c1.
What is the InChIKey of 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
The InChIKey is CIDICAXTBRBFND-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-11-7-13(3)18(14(4)8-11)25-20(27)16(19(26)24-21(25)28)10-23-15-5-6-17(22)12(2)9-15/h5-10,27H,1-4H3,(H,24,26,28)/b23-10+.
What are the key properties of 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione?
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione has a molecular weight of 442.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 137070493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).