6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione

C22H18N4O5 — CID 135688552

IUPAC6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
SMILESCOc1ccc(N2N=C(C)/C(=C\c3c(O)n(-c4ccccc4)c(=O)[nH]c3=O)C2=O)cc1
InChIInChI=1S/C22H18N4O5/c1-13-17(21(29)26(24-13)15-8-10-16(31-2)11-9-15)12-18-19(27)23-22(30)25(20(18)28)14-6-4-3-5-7-14/h3-12,28H,1-2H3,(H,23,27,30)/b17-12+
InChIKeyXOXKTGUXOSXLJM-SFQUDFHCSA-N
MW418.41 g/mol
LogP2.05
Rot. Bonds4

About 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione

6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione (PubChem CID 135688552) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
PubChem CID135688552
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione
SMILESCOc1ccc(N2N=C(C)/C(=C\c3c(O)n(-c4ccccc4)c(=O)[nH]c3=O)C2=O)cc1
InChIInChI=1S/C22H18N4O5/c1-13-17(21(29)26(24-13)15-8-10-16(31-2)11-9-15)12-18-19(27)23-22(30)25(20(18)28)14-6-4-3-5-7-14/h3-12,28H,1-2H3,(H,23,27,30)/b17-12+
InChIKeyXOXKTGUXOSXLJM-SFQUDFHCSA-N
XLogP2.05
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.05
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

1-(4-bromo-2-methylphenyl)-6-hydroxy-5-[[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]pyrimidine-2,4-dione
CID 3457239
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-(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-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 939765
5-[(2,5-dimethylpyrrol-3-ylidene)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 2291302
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
2-hydroxy-4-methyl-5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 135699094
(4Z)-5-methyl-2-phenyl-4-[(2,4,6-trihydroxyphenyl)methylidene]pyrazol-3-one
CID 136866788
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione (CID 135688552) is 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione is COc1ccc(N2N=C(C)/C(=C\c3c(O)n(-c4ccccc4)c(=O)[nH]c3=O)C2=O)cc1.
What is the InChIKey of 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione?
The InChIKey is XOXKTGUXOSXLJM-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-13-17(21(29)26(24-13)15-8-10-16(31-2)11-9-15)12-18-19(27)23-22(30)25(20(18)28)14-6-4-3-5-7-14/h3-12,28H,1-2H3,(H,23,27,30)/b17-12+.
What are the key properties of 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione?
6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione has a molecular weight of 418.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-[1-(4-methoxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 135688552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).