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Chemical ID: 4450932
Chemical ID:
4450932
Name [?]:
1-(2,3-dimethylphenyl)-5-[(7-ethyl-1H-indol-3-yl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCc1cccc2c1[nH]cc2C=C3C(=O)NC(=O)N(C3=O)c4cccc(c4C)C
InChi [?]:
InChI=1/C23H21N3O3/c1-4-15-8-6-9-17-16(12-24-20(15)17)11-18-21(27)25-23(29)26(22(18)28)19-10-5-7-13(2)14(19)3/h5-12,24H,4H2,1-3H3,(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,29,28,2,24,5,25,4,6,23,12,10,26,27,3,11,7,13,22,8,14,20,17,9,16,19,15,21,18/rA:29nCCCCCCCCNCCCCCONCONCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7d10;s11;w12;s13;d14;s14;s16;d17;s17;s13s19;d20;s19;s22;d23;s24;d25;d22s26;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0985 |
Area: | 585.377 |
Solvation: | -3.53598 |
Coulombic: | -59.3504 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.82 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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