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Chemical ID: 5994084
Chemical ID:
5994084
Name [?]:
methyl 4-[4-[(4-bromophenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3ccc(cc3)Br)C(=O)OC)C
InChi [?]:
InChI=1/C22H23BrN4O3S/c1-4-27-13(2)18(20(28)30-3)19(26-22(27)31)14-5-9-16(10-6-14)24-21(29)25-17-11-7-15(23)8-12-17/h5-12,19H,4H2,1-3H3,(H,26,31)(H2,24,25,29)
InChi Info:
AuxInfo=1/1/N:1,31,30,2,11,15,22,24,12,14,21,25,4,10,23,13,20,5,6,27,17,8,26,16,19,7,3,28,18,29,9/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCNCCCNCSCCCCCCNCONCCCCCCBrCOOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;s5;d27;s27;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrN4O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6091 |
Area: | 662.912 |
Solvation: | -2.96374 |
Coulombic: | -73.7923 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.413 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.8 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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