1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C21H21N3O4 — CID 1399126

IUPAC1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-4-28-17-9-6-15(7-10-17)22-12-18-19(25)23-21(27)24(20(18)26)16-8-5-13(2)14(3)11-16/h5-12,26H,4H2,1-3H3,(H,23,25,27)/b22-12+
InChIKeyRTHJELIXFZGEHI-WSDLNYQXSA-N
MW379.42 g/mol
LogP3.00
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1399126) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1399126
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-4-28-17-9-6-15(7-10-17)22-12-18-19(25)23-21(27)24(20(18)26)16-8-5-13(2)14(3)11-16/h5-12,26H,4H2,1-3H3,(H,23,25,27)/b22-12+
InChIKeyRTHJELIXFZGEHI-WSDLNYQXSA-N
XLogP3.00
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 1399126) is 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccc(/N=C/c2c(O)n(-c3ccc(C)c(C)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is RTHJELIXFZGEHI-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-28-17-9-6-15(7-10-17)22-12-18-19(25)23-21(27)24(20(18)26)16-8-5-13(2)14(3)11-16/h5-12,26H,4H2,1-3H3,(H,23,25,27)/b22-12+.
What are the key properties of 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 379.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5-[(4-ethoxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1399126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).