5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione

C20H28N4O3 — CID 665243

IUPAC5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3/c1-5-23(6-2)12-8-11-21-13-16-18(25)22-20(27)24(19(16)26)17-10-7-9-14(3)15(17)4/h7,9-10,13,26H,5-6,8,11-12H2,1-4H3,(H,22,25,27)/b21-13+
InChIKeyZEAXXEXHCIBTGL-FYJGNVAPSA-N
MW372.47 g/mol
LogP2.00
Rot. Bonds8

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

5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 665243) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID665243
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O
InChIInChI=1S/C20H28N4O3/c1-5-23(6-2)12-8-11-21-13-16-18(25)22-20(27)24(19(16)26)17-10-7-9-14(3)15(17)4/h7,9-10,13,26H,5-6,8,11-12H2,1-4H3,(H,22,25,27)/b21-13+
InChIKeyZEAXXEXHCIBTGL-FYJGNVAPSA-N
XLogP2.00
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 352290
CID 352290
CID 1947637
CID 1947637
CID 135469945
CID 135469945
CID 11759662
CID 11759662
CID 49796373
CID 49796373
CID 135438774
CID 135438774
CID 135458887
CID 135458887
CID 658998
CID 658998
CID 659624
CID 659624
CID 662574
CID 662574
CID 1114794
CID 1114794
CID 1414869
CID 1414869

Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 665243) is 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is CCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is ZEAXXEXHCIBTGL-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-5-23(6-2)12-8-11-21-13-16-18(25)22-20(27)24(19(16)26)17-10-7-9-14(3)15(17)4/h7,9-10,13,26H,5-6,8,11-12H2,1-4H3,(H,22,25,27)/b21-13+.
What are the key properties of 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 372.47 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyliminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 665243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).