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Chemical ID: 5636922
Chemical ID:
5636922
Name [?]:
5-[(3-bromo-4-methoxy-phenyl)methylene]-1-(2-methoxyphenyl)-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
COc1ccccc1N2C(=O)C(=Cc3ccc(c(c3)Br)OC)C(=O)NC2=O
InChi [?]:
InChI=1/C19H15BrN2O5/c1-26-15-8-7-11(10-13(15)20)9-12-17(23)21-19(25)22(18(12)24)14-5-3-4-6-16(14)27-2/h3-10H,1-2H3,(H,21,23,25)
InChi Info:
AuxInfo=1/1/N:22,1,6,5,7,4,15,16,13,19,14,12,18,8,17,3,23,10,26,20,25,9,24,11,27,21,2/rA:27nCOCCCCCCNCOCCCCCCCCBrOCCONCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s12;d23;s23;s9s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrN2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4397 |
Area: | 561.746 |
Solvation: | -5.60396 |
Coulombic: | -62.6797 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.237 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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