1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C20H17BrClN3O3 — CID 137070839

IUPAC1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(/N=C/c2c(O)n(-c3ccc(Br)c(C)c3C)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C20H17BrClN3O3/c1-10-4-5-13(8-16(10)22)23-9-14-18(26)24-20(28)25(19(14)27)17-7-6-15(21)11(2)12(17)3/h4-9,27H,1-3H3,(H,24,26,28)/b23-9+
InChIKeyZJCKWSBYEXRQDP-NUGSKGIGSA-N
MW462.73 g/mol
LogP4.32
Rot. Bonds3

About 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137070839) has the molecular formula C20H17BrClN3O3 and a molecular weight of 462.73 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID137070839
Molecular FormulaC20H17BrClN3O3
Molecular Weight462.73 g/mol
Exact Mass461.01
IUPAC Name1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(/N=C/c2c(O)n(-c3ccc(Br)c(C)c3C)c(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C20H17BrClN3O3/c1-10-4-5-13(8-16(10)22)23-9-14-18(26)24-20(28)25(19(14)27)17-7-6-15(21)11(2)12(17)3/h4-9,27H,1-3H3,(H,24,26,28)/b23-9+
InChIKeyZJCKWSBYEXRQDP-NUGSKGIGSA-N
XLogP4.32
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 54.32
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

4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
CID 137073754
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070493
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074171
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
N-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methyl-3-nitrobenzamide
CID 137074960
1-(4-bromo-2,5-dimethylphenyl)-5-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073273
5-[(4-bromo-3-chlorophenyl)iminomethyl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 137069856

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 137070839) is 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is Cc1ccc(/N=C/c2c(O)n(-c3ccc(Br)c(C)c3C)c(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ZJCKWSBYEXRQDP-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H17BrClN3O3/c1-10-4-5-13(8-16(10)22)23-9-14-18(26)24-20(28)25(19(14)27)17-7-6-15(21)11(2)12(17)3/h4-9,27H,1-3H3,(H,24,26,28)/b23-9+.
What are the key properties of 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 462.73 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137070839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).