1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione

C21H21BrN4O3 — CID 137070604

IUPAC1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCc1cc(Br)ccc1-n1c(O)c(C=NNc2ccc(C)c(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21BrN4O3/c1-4-14-10-15(22)6-8-18(14)26-20(28)17(19(27)24-21(26)29)11-23-25-16-7-5-12(2)13(3)9-16/h5-11,25,28H,4H2,1-3H3,(H,24,27,29)
InChIKeyVFDHUHJBZDXQKD-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.62
Rot. Bonds5

About 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137070604) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID137070604
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCc1cc(Br)ccc1-n1c(O)c(C=NNc2ccc(C)c(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21BrN4O3/c1-4-14-10-15(22)6-8-18(14)26-20(28)17(19(27)24-21(26)29)11-23-25-16-7-5-12(2)13(3)9-16/h5-11,25,28H,4H2,1-3H3,(H,24,27,29)
InChIKeyVFDHUHJBZDXQKD-UHFFFAOYSA-N
XLogP3.62
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-5-[(E)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 135607276
1-(2-chlorophenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137073853
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid
CID 137074723
1-(4-bromo-2-ethylphenyl)-5-[(5-chloro-2-hydroxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073331
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
CID 137075405
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137074733
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 137074559
1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073632
1-(4-bromophenyl)-3-[[1-(2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]urea
CID 137073488
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
5-[(Z)-[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
CID 137273054
[(E)-[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]urea
CID 135822374

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione (CID 137070604) is 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione is CCc1cc(Br)ccc1-n1c(O)c(C=NNc2ccc(C)c(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VFDHUHJBZDXQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-4-14-10-15(22)6-8-18(14)26-20(28)17(19(27)24-21(26)29)11-23-25-16-7-5-12(2)13(3)9-16/h5-11,25,28H,4H2,1-3H3,(H,24,27,29).
What are the key properties of 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 457.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137070604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).