1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea

C21H19BrN4O4 — CID 137073957

IUPAC1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N=Cc2c(O)n(-c3cc(C)c(Br)cc3C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H19BrN4O4/c1-11-4-6-14(7-5-11)24-20(29)23-10-15-18(27)25-21(30)26(19(15)28)17-9-12(2)16(22)8-13(17)3/h4-10,28H,1-3H3,(H,24,29)(H,25,27,30)
InChIKeyDBENRXXWUZEDEX-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.57
Rot. Bonds3

About 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea

1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea (PubChem CID 137073957) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
PubChem CID137073957
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N=Cc2c(O)n(-c3cc(C)c(Br)cc3C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H19BrN4O4/c1-11-4-6-14(7-5-11)24-20(29)23-10-15-18(27)25-21(30)26(19(15)28)17-9-12(2)16(22)8-13(17)3/h4-10,28H,1-3H3,(H,24,29)(H,25,27,30)
InChIKeyDBENRXXWUZEDEX-UHFFFAOYSA-N
XLogP3.57
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137073488
1-(2,4-dimethylphenyl)-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070741
1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070149
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
1-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(2,4-dimethylphenyl)urea
CID 137070654
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-(methyliminomethyl)pyrimidine-2,4-dione
CID 4647893
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea
CID 137074904
1-(4-chlorophenyl)-3-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137069897
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
1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea (CID 137073957) is 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N=Cc2c(O)n(-c3cc(C)c(Br)cc3C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea?
The InChIKey is DBENRXXWUZEDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-11-4-6-14(7-5-11)24-20(29)23-10-15-18(27)25-21(30)26(19(15)28)17-9-12(2)16(22)8-13(17)3/h4-10,28H,1-3H3,(H,24,29)(H,25,27,30).
What are the key properties of 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea?
1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea has a molecular weight of 471.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea is sourced from PubChem (CID 137073957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).