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

C20H14BrN3O3 — CID 136823787

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H14BrN3O3/c1-11-2-5-14(6-3-11)24-19(26)16(18(25)23-20(24)27)8-12-10-22-17-7-4-13(21)9-15(12)17/h2-10,26H,1H3,(H,23,25,27)
InChIKeyYQBXIGXDWOSMOV-UHFFFAOYSA-N
MW424.25 g/mol
LogP3.56
Rot. Bonds2

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

5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 136823787) has the molecular formula C20H14BrN3O3 and a molecular weight of 424.25 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID136823787
Molecular FormulaC20H14BrN3O3
Molecular Weight424.25 g/mol
Exact Mass423.02
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H14BrN3O3/c1-11-2-5-14(6-3-11)24-19(26)16(18(25)23-20(24)27)8-12-10-22-17-7-4-13(21)9-15(12)17/h2-10,26H,1H3,(H,23,25,27)
InChIKeyYQBXIGXDWOSMOV-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 136823787) is 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is Cc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is YQBXIGXDWOSMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3/c1-11-2-5-14(6-3-11)24-19(26)16(18(25)23-20(24)27)8-12-10-22-17-7-4-13(21)9-15(12)17/h2-10,26H,1H3,(H,23,25,27).
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-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-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136823787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).