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

C20H17BrN4O4 — CID 137073488

IUPAC1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
SMILESCc1ccc(C)c(-n2c(O)c(C=NC(=O)Nc3ccc(Br)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H17BrN4O4/c1-11-3-4-12(2)16(9-11)25-18(27)15(17(26)24-20(25)29)10-22-19(28)23-14-7-5-13(21)6-8-14/h3-10,27H,1-2H3,(H,23,28)(H,24,26,29)
InChIKeyKQCYGESXMUXETB-UHFFFAOYSA-N
MW457.28 g/mol
LogP3.26
Rot. Bonds3

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

1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea (PubChem CID 137073488) has the molecular formula C20H17BrN4O4 and a molecular weight of 457.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
PubChem CID137073488
Molecular FormulaC20H17BrN4O4
Molecular Weight457.28 g/mol
Exact Mass456.04
IUPAC Name1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
SMILESCc1ccc(C)c(-n2c(O)c(C=NC(=O)Nc3ccc(Br)cc3)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H17BrN4O4/c1-11-3-4-12(2)16(9-11)25-18(27)15(17(26)24-20(25)29)10-22-19(28)23-14-7-5-13(21)6-8-14/h3-10,27H,1-2H3,(H,23,28)(H,24,26,29)
InChIKeyKQCYGESXMUXETB-UHFFFAOYSA-N
XLogP3.26
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.26
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-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
CID 137073957
1-(2,4-dimethylphenyl)-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070741
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070149
1-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(2,4-dimethylphenyl)urea
CID 137070654
1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
1-(2,4-dimethylphenyl)-6-hydroxy-5-(methyliminomethyl)pyrimidine-2,4-dione
CID 4647893
1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137070604
(3E)-1-(4-bromophenyl)-3-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 135643830
1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea
CID 137074904
5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-(2,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073871
1-[(E)-[1-(4-bromophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-phenylurea
CID 135752219

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea (CID 137073488) is 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea is Cc1ccc(C)c(-n2c(O)c(C=NC(=O)Nc3ccc(Br)cc3)c(=O)[nH]c2=O)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The InChIKey is KQCYGESXMUXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O4/c1-11-3-4-12(2)16(9-11)25-18(27)15(17(26)24-20(25)29)10-22-19(28)23-14-7-5-13(21)6-8-14/h3-10,27H,1-2H3,(H,23,28)(H,24,26,29).
What are the key properties of 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea?
1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea has a molecular weight of 457.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea is sourced from PubChem (CID 137073488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).