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Chemical ID: 5994071
Chemical ID:
5994071
Name [?]:
methyl 4-[4-(butylcarbamoylamino)phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCNC(=O)Nc1ccc(cc1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OC
InChi [?]:
InChI=1/C20H28N4O3S/c1-5-7-12-21-19(26)22-15-10-8-14(9-11-15)17-16(18(25)27-4)13(3)24(6-2)20(28)23-17/h8-11,17H,5-7,12H2,1-4H3,(H,23,28)(H2,21,22,26)
InChi Info:
AuxInfo=1/1/N:1,23,24,28,2,22,3,11,13,10,14,4,17,12,9,16,15,25,6,19,5,8,21,18,26,7,27,20/E:(8,9)(10,11)/rA:28cCCCCNCONCCCCCCCCCNCSNCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;s18;d19;s15s19;s18;s22;s17;s16;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9982 |
Area: | 630.679 |
Solvation: | -2.76872 |
Coulombic: | -74.1692 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.527 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.04 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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