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Chemical ID: 4268262
Chemical ID:
4268262
Name [?]:
5-(4-bromophenyl)aminoimino-1-tert-butyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CC(C)(C)N1C(=O)C(=NNc2ccc(cc2)Br)C(=O)NC1=O
InChi [?]:
InChI=1/C14H15BrN4O3/c1-14(2,3)19-12(21)10(11(20)16-13(19)22)18-17-9-6-4-8(15)5-7-9/h4-7,17H,1-3H3,(H,16,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,15,12,16,14,11,8,18,6,21,2,17,20,10,9,5,19,7,22/E:(1,2,3)(4,5)(6,7)/rA:22nCCCCNCOCNNCCCCCCBrCONCO/rB:s1;s2;s2;s2;s5;d6;s6;w8;s9;s10;s11;d12;s13;d14;d11s15;s14;s8;d18;s18;s5s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15BrN4O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.87661 |
Area: | 494.746 |
Solvation: | -2.49202 |
Coulombic: | -60.2729 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.198 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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