5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione

C20H14BrN3O3 — CID 135642672

IUPAC5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c(/C=C3\C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H14BrN3O3/c1-11-3-2-4-14(7-11)24-19(26)16(18(25)23-20(24)27)8-12-10-22-17-6-5-13(21)9-15(12)17/h2-10,26H,1H3,(H,23,25,27)/b12-8+
InChIKeyXXNMWLNZOHMTIP-XYOKQWHBSA-N
MW424.25 g/mol
LogP3.56
Rot. Bonds2

About 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione

5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione (PubChem CID 135642672) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
PubChem CID135642672
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c(/C=C3\C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)c1
InChIInChI=1S/C20H14BrN3O3/c1-11-3-2-4-14(7-11)24-19(26)16(18(25)23-20(24)27)8-12-10-22-17-6-5-13(21)9-15(12)17/h2-10,26H,1H3,(H,23,25,27)/b12-8+
InChIKeyXXNMWLNZOHMTIP-XYOKQWHBSA-N
XLogP3.56
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.25
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-1-(4-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135469755
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
5-[(5-bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1402019
4-[(5-bromoindol-3-ylidene)methyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137147657
5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 1309660
6-hydroxy-5-(indol-3-ylidenemethyl)-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 1402835
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 1360329
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione (CID 135642672) is 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione is Cc1cccc(-n2c(O)c(/C=C3\C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is XXNMWLNZOHMTIP-XYOKQWHBSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-11-3-2-4-14(7-11)24-19(26)16(18(25)23-20(24)27)8-12-10-22-17-6-5-13(21)9-15(12)17/h2-10,26H,1H3,(H,23,25,27)/b12-8+.
What are the key properties of 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione?
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 424.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135642672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).