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Chemical ID: 5276336
Chemical ID:
5276336
Name [?]:
5-[(4-azepan-1-ylphenyl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccccc1N2C(=O)C(=Cc3ccc(cc3)N4CCCCCC4)C(=O)NC2=O
InChi [?]:
InChI=1/C24H25N3O3/c1-17-8-4-5-9-21(17)27-23(29)20(22(28)25-24(27)30)16-18-10-12-19(13-11-18)26-14-6-2-3-7-15-26/h4-5,8-13,16H,2-3,6-7,14-15H2,1H3,(H,25,28,30)
InChi Info:
AuxInfo=1/1/N:1,22,23,4,5,21,24,3,6,14,18,15,17,20,25,12,2,13,16,11,7,26,9,29,28,19,8,27,10,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)/rA:30nCCCCCCCNCOCCCCCCCCNCCCCCCCONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s21;s22;s23;s19s24;s11;d26;s26;s8s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3818 |
Area: | 600.707 |
Solvation: | -3.63592 |
Coulombic: | -55.3259 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 403.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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