ChemDB: Chemical Search
Download
Chemical ID: 4897800
Chemical ID:
4897800
Name [?]:
5-[(4-methylpiperazin-1-yl)aminomethylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccccc1N2C(=O)C(=CNN3CCN(CC3)C)C(=O)NC2=O
InChi [?]:
InChI=1/C17H21N5O3/c1-12-5-3-4-6-14(12)22-16(24)13(15(23)19-17(22)25)11-18-21-9-7-20(2)8-10-21/h3-6,11,18H,7-10H2,1-2H3,(H,19,23,25)
InChi Info:
AuxInfo=1/1/N:1,20,4,5,3,6,16,18,15,19,12,2,11,7,21,9,24,13,23,17,14,8,22,10,25/E:(7,8)(9,10)/rA:25nCCCCCCCNCOCCNNCCNCCCCONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;s14;s15;s16;s17;s14s18;s17;s11;d21;s21;s8s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N5O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86483 |
Area: | 537.577 |
Solvation: | -3.57458 |
Coulombic: | -62.2342 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 343.381 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 0.17 |
LogP (Chemaxon): | -0.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|