5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

C24H23N5O5 — CID 3459283

IUPAC5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C24H23N5O5/c1-15-20(23(32)29(27(15)2)17-7-5-4-6-8-17)25-13-19-21(30)26-24(33)28(22(19)31)14-16-9-11-18(34-3)12-10-16/h4-13,31H,14H2,1-3H3,(H,26,30,33)/b25-13+
InChIKeyJTONWDBHWSOMQE-DHRITJCHSA-N
MW461.48 g/mol
LogP1.85
Rot. Bonds6

About 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione

5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 3459283) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
PubChem CID3459283
Molecular FormulaC24H23N5O5
Molecular Weight461.48 g/mol
Exact Mass461.17
IUPAC Name5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C24H23N5O5/c1-15-20(23(32)29(27(15)2)17-7-5-4-6-8-17)25-13-19-21(30)26-24(33)28(22(19)31)14-16-9-11-18(34-3)12-10-16/h4-13,31H,14H2,1-3H3,(H,26,30,33)/b25-13+
InChIKeyJTONWDBHWSOMQE-DHRITJCHSA-N
XLogP1.85
TPSA123.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione (CID 3459283) is 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is COc1ccc(Cn2c(O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is JTONWDBHWSOMQE-DHRITJCHSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-15-20(23(32)29(27(15)2)17-7-5-4-6-8-17)25-13-19-21(30)26-24(33)28(22(19)31)14-16-9-11-18(34-3)12-10-16/h4-13,31H,14H2,1-3H3,(H,26,30,33)/b25-13+.
What are the key properties of 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione?
5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 461.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-hydroxy-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3459283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).