1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione

C20H14BrN5O3S — CID 137074608

IUPAC1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCc1cc(-n2c(O)c(C=Nc3nnc(-c4ccccc4)s3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C20H14BrN5O3S/c1-11-9-13(7-8-15(11)21)26-18(28)14(16(27)23-20(26)29)10-22-19-25-24-17(30-19)12-5-3-2-4-6-12/h2-10,28H,1H3,(H,23,27,29)
InChIKeyBMTCUQAZZNIOMB-UHFFFAOYSA-N
MW484.34 g/mol
LogP3.57
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione

1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 137074608) has the molecular formula C20H14BrN5O3S and a molecular weight of 484.34 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
PubChem CID137074608
Molecular FormulaC20H14BrN5O3S
Molecular Weight484.34 g/mol
Exact Mass483.00
IUPAC Name1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
SMILESCc1cc(-n2c(O)c(C=Nc3nnc(-c4ccccc4)s3)c(=O)[nH]c2=O)ccc1Br
InChIInChI=1S/C20H14BrN5O3S/c1-11-9-13(7-8-15(11)21)26-18(28)14(16(27)23-20(26)29)10-22-19-25-24-17(30-19)12-5-3-2-4-6-12/h2-10,28H,1H3,(H,23,27,29)
InChIKeyBMTCUQAZZNIOMB-UHFFFAOYSA-N
XLogP3.57
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 3119701
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 135635214
6-hydroxy-5-[(E)-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 135572072
1-(4-ethoxyphenyl)-6-hydroxy-5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 137070403
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
1-(4-chlorophenyl)-5-[(E)-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135467606
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
1-(4-chlorophenyl)-5-[(5-ethyl-1,3,4-thiadiazol-2-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 135880342
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070493
2-(4-fluorophenyl)-5-methyl-4-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135628467
5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione (CID 137074608) is 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione is Cc1cc(-n2c(O)c(C=Nc3nnc(-c4ccccc4)s3)c(=O)[nH]c2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is BMTCUQAZZNIOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5O3S/c1-11-9-13(7-8-15(11)21)26-18(28)14(16(27)23-20(26)29)10-22-19-25-24-17(30-19)12-5-3-2-4-6-12/h2-10,28H,1H3,(H,23,27,29).
What are the key properties of 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione?
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 484.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137074608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).