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Chemical ID: 4191583
Chemical ID:
4191583
Name [?]:
1-(4-methoxyphenyl)-5-[(2-methyl-1H-indol-3-yl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1c(c2ccccc2[nH]1)C=C3C(=O)NC(=O)N(C3=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H17N3O4/c1-12-16(15-5-3-4-6-18(15)22-12)11-17-19(25)23-21(27)24(20(17)26)13-7-9-14(28-2)10-8-13/h3-11,22H,1-2H3,(H,23,25,27)
InChi Info:
AuxInfo=1/1/N:1,28,6,7,5,8,22,26,23,25,11,2,21,24,4,3,12,9,13,19,16,10,15,18,14,20,17,27/E:(7,8)(9,10)/rA:28nCCCCCCCCCNCCCONCONCOCCCCCCOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;w11;s12;d13;s13;s15;d16;s16;s12s18;d19;s18;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10754 |
Area: | 562.645 |
Solvation: | -4.95859 |
Coulombic: | -65.0508 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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