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

C23H19BrN4O5 — CID 3457239

IUPAC1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(N2N=C(C)C(=Cc3c(O)n(-c4ccc(Br)cc4C)c(=O)[nH]c3=O)C2=O)cc1
InChIInChI=1S/C23H19BrN4O5/c1-12-10-14(24)4-9-19(12)27-21(30)18(20(29)25-23(27)32)11-17-13(2)26-28(22(17)31)15-5-7-16(33-3)8-6-15/h4-11,30H,1-3H3,(H,25,29,32)
InChIKeySRDRGXYGSOFKKI-UHFFFAOYSA-N
MW511.33 g/mol
LogP3.12
Rot. Bonds4

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

1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione (PubChem CID 3457239) has the molecular formula C23H19BrN4O5 and a molecular weight of 511.33 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
PubChem CID3457239
Molecular FormulaC23H19BrN4O5
Molecular Weight511.33 g/mol
Exact Mass510.05
IUPAC Name1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(N2N=C(C)C(=Cc3c(O)n(-c4ccc(Br)cc4C)c(=O)[nH]c3=O)C2=O)cc1
InChIInChI=1S/C23H19BrN4O5/c1-12-10-14(24)4-9-19(12)27-21(30)18(20(29)25-23(27)32)11-17-13(2)26-28(22(17)31)15-5-7-16(33-3)8-6-15/h4-11,30H,1-3H3,(H,25,29,32)
InChIKeySRDRGXYGSOFKKI-UHFFFAOYSA-N
XLogP3.12
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
CID 135688552
5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135572146
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(E)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 135603385
5-[(E)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 135821587
5-[(Z)-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 1107248
1-(3-chlorophenyl)-6-hydroxy-5-[[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 1022889
5-[(E)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135625963
4-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 2291302
5-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135537510
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione (CID 3457239) is 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione is COc1ccc(N2N=C(C)C(=Cc3c(O)n(-c4ccc(Br)cc4C)c(=O)[nH]c3=O)C2=O)cc1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
The InChIKey is SRDRGXYGSOFKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O5/c1-12-10-14(24)4-9-19(12)27-21(30)18(20(29)25-23(27)32)11-17-13(2)26-28(22(17)31)15-5-7-16(33-3)8-6-15/h4-11,30H,1-3H3,(H,25,29,32).
What are the key properties of 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione?
1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione has a molecular weight of 511.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3457239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).