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Chemical ID: 4341572
Chemical ID:
4341572
Name [?]:
1-(4-bromo-3-methyl-phenyl)-5-[(1-methylindol-3-yl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1cc(ccc1Br)N2C(=O)C(=Cc3cn(c4c3cccc4)C)C(=O)NC2=O
InChi [?]:
InChI=1/C21H16BrN3O3/c1-12-9-14(7-8-17(12)22)25-20(27)16(19(26)23-21(25)28)10-13-11-24(2)18-6-4-3-5-15(13)18/h3-11H,1-2H3,(H,23,26,28)
InChi Info:
AuxInfo=1/1/N:1,23,20,21,19,22,5,6,3,13,15,2,14,4,18,12,7,17,24,10,27,8,26,16,9,25,11,28/rA:28nCCCCCCCBrNCOCCCCNCCCCCCCCONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;d10;s10;w12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s16;s12;d24;s24;s9s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16BrN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8161 |
Area: | 573.766 |
Solvation: | -3.52805 |
Coulombic: | -53.8554 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 438.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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