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

C21H19BrN4O4 — CID 137070149

IUPAC1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea
SMILESCc1cc(Br)c(NC(=O)N=Cc2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C21H19BrN4O4/c1-11-6-4-5-7-17(11)26-19(28)14(18(27)25-21(26)30)10-23-20(29)24-16-9-13(3)12(2)8-15(16)22/h4-10,28H,1-3H3,(H,24,29)(H,25,27,30)
InChIKeySFBQNGLNCBQQEP-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.57
Rot. Bonds3

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

1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea (PubChem CID 137070149) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea
PubChem CID137070149
Molecular FormulaC21H19BrN4O4
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea
SMILESCc1cc(Br)c(NC(=O)N=Cc2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1C
InChIInChI=1S/C21H19BrN4O4/c1-11-6-4-5-7-17(11)26-19(28)14(18(27)25-21(26)30)10-23-20(29)24-16-9-13(3)12(2)8-15(16)22/h4-10,28H,1-3H3,(H,24,29)(H,25,27,30)
InChIKeySFBQNGLNCBQQEP-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-(2,4-dimethylphenyl)-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137070741
1-[[1-(2-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(2,4-dimethylphenyl)urea
CID 137070654
1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
CID 137073957
1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137073488
5-[(4-acetylphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 137070532
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
methyl 3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135784323
1-benzamido-3-[[1-(2,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]thiourea
CID 137074904
5-(butan-2-yliminomethyl)-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 627302
1-(2-bromo-4,5-dimethylphenyl)-3-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]urea
CID 137069991
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
N-[4-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]phenyl]acetamide
CID 1389847

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The IUPAC name of 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea (CID 137070149) is 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea.
What is the SMILES notation for 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The canonical SMILES for 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea is Cc1cc(Br)c(NC(=O)N=Cc2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1C.
What is the InChIKey of 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea?
The InChIKey is SFBQNGLNCBQQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-11-6-4-5-7-17(11)26-19(28)14(18(27)25-21(26)30)10-23-20(29)24-16-9-13(3)12(2)8-15(16)22/h4-10,28H,1-3H3,(H,24,29)(H,25,27,30).
What are the key properties of 1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea?
1-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]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-(2-bromo-4,5-dimethylphenyl)-3-[[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]urea is sourced from PubChem (CID 137070149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).