1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione

C24H25BrN4O5S — CID 137074733

IUPAC1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25BrN4O5S/c1-2-16-14-17(25)6-11-21(16)29-23(31)20(22(30)27-24(29)32)15-26-18-7-9-19(10-8-18)35(33,34)28-12-4-3-5-13-28/h6-11,14-15,31H,2-5,12-13H2,1H3,(H,27,30,32)/b26-15+
InChIKeySBXGVOMRYIQNNA-CVKSISIWSA-N
MW561.46 g/mol
LogP3.48
Rot. Bonds6

About 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione

1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 137074733) has the molecular formula C24H25BrN4O5S and a molecular weight of 561.46 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
PubChem CID137074733
Molecular FormulaC24H25BrN4O5S
Molecular Weight561.46 g/mol
Exact Mass560.07
IUPAC Name1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H25BrN4O5S/c1-2-16-14-17(25)6-11-21(16)29-23(31)20(22(30)27-24(29)32)15-26-18-7-9-19(10-8-18)35(33,34)28-12-4-3-5-13-28/h6-11,14-15,31H,2-5,12-13H2,1H3,(H,27,30,32)/b26-15+
InChIKeySBXGVOMRYIQNNA-CVKSISIWSA-N
XLogP3.48
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(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]-4-methylbenzoic acid
CID 137074723
1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073632
6-hydroxy-5-[(4-morpholin-4-ylsulfonylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2878941
2,4-dibromo-6-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135778678
1-[(4-pyrrolidin-1-ylsulfonylphenyl)iminomethyl]naphthalen-2-ol
CID 5178626
4-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]benzene-1,3-diol
CID 4512993
1-(2,4-dimethylphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)methanimine
CID 23941120
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
1-(4-bromophenyl)-6-hydroxy-5-[(2-oxo-6-pyrrolidin-1-yl-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 137073262

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione (CID 137074733) is 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione is CCc1cc(Br)ccc1-n1c(O)c(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is SBXGVOMRYIQNNA-CVKSISIWSA-N. The full InChI is InChI=1S/C24H25BrN4O5S/c1-2-16-14-17(25)6-11-21(16)29-23(31)20(22(30)27-24(29)32)15-26-18-7-9-19(10-8-18)35(33,34)28-12-4-3-5-13-28/h6-11,14-15,31H,2-5,12-13H2,1H3,(H,27,30,32)/b26-15+.
What are the key properties of 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione?
1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 561.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137074733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).