5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

C21H21FN4O3 — CID 3695107

IUPAC5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O3/c1-3-25(4-2)15-11-9-14(10-12-15)23-13-16-19(27)24-21(29)26(20(16)28)18-8-6-5-7-17(18)22/h5-13,28H,3-4H2,1-2H3,(H,24,27,29)/b23-13+
InChIKeyBMESEFHATNUSGD-YDZHTSKRSA-N
MW396.42 g/mol
LogP2.97
Rot. Bonds6

About 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3695107) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3695107
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3F)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H21FN4O3/c1-3-25(4-2)15-11-9-14(10-12-15)23-13-16-19(27)24-21(29)26(20(16)28)18-8-6-5-7-17(18)22/h5-13,28H,3-4H2,1-2H3,(H,24,27,29)/b23-13+
InChIKeyBMESEFHATNUSGD-YDZHTSKRSA-N
XLogP2.97
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 3695107) is 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3F)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is BMESEFHATNUSGD-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-3-25(4-2)15-11-9-14(10-12-15)23-13-16-19(27)24-21(29)26(20(16)28)18-8-6-5-7-17(18)22/h5-13,28H,3-4H2,1-2H3,(H,24,27,29)/b23-13+.
What are the key properties of 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 396.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(diethylamino)phenyl]iminomethyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3695107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).