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Chemical ID: 5703135
Chemical ID:
5703135
Name [?]:
6-hydroxy-5-(3-imidazol-1-ylpropylaminomethylene)-3-phenethyl-pyrimidine-2,4-dione
SMILES [?]:
c1ccc(cc1)CCN2C(=O)C(=CNCCCn3ccnc3)C(=NC2=O)O
InChi [?]:
InChI=1/C19H21N5O3/c25-17-16(13-20-8-4-10-23-12-9-21-14-23)18(26)24(19(27)22-17)11-7-15-5-2-1-3-6-15/h1-3,5-6,9,12-14,20H,4,7-8,10-11H2,(H,22,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,3,5,7,15,20,17,8,19,13,22,4,12,23,10,25,14,21,24,18,9,27,11,26/E:(2,3)(5,6)/rA:27nCCCCCCCCNCOCCNCCCNCCNCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;w12;s13;s14;s15;s16;s17;s18;d19;s20;s18d21;s12;d23;s9s24;d25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N5O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4817 |
Area: | 614.43 |
Solvation: | -3.8791 |
Coulombic: | -73.5456 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 367.402 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.12 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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