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

C24H22N4O4 — CID 135572146

IUPAC5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC1=NN(c2ccc(C)cc2C)C(=O)/C1=C/c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N4O4/c1-13-5-8-17(9-6-13)27-22(30)19(21(29)25-24(27)32)12-18-16(4)26-28(23(18)31)20-10-7-14(2)11-15(20)3/h5-12,30H,1-4H3,(H,25,29,32)/b18-12+
InChIKeyXXGZCNYFDMHIRT-LDADJPATSA-N
MW430.46 g/mol
LogP2.96
Rot. Bonds3

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

5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (PubChem CID 135572146) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
PubChem CID135572146
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
SMILESCC1=NN(c2ccc(C)cc2C)C(=O)/C1=C/c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H22N4O4/c1-13-5-8-17(9-6-13)27-22(30)19(21(29)25-24(27)32)12-18-16(4)26-28(23(18)31)20-10-7-14(2)11-15(20)3/h5-12,30H,1-4H3,(H,25,29,32)/b18-12+
InChIKeyXXGZCNYFDMHIRT-LDADJPATSA-N
XLogP2.96
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione (CID 135572146) is 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is CC1=NN(c2ccc(C)cc2C)C(=O)/C1=C/c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is XXGZCNYFDMHIRT-LDADJPATSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-13-5-8-17(9-6-13)27-22(30)19(21(29)25-24(27)32)12-18-16(4)26-28(23(18)31)20-10-7-14(2)11-15(20)3/h5-12,30H,1-4H3,(H,25,29,32)/b18-12+.
What are the key properties of 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione?
5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 430.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[1-(2,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 135572146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).