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Chemical ID: 5459258
Chemical ID:
5459258
Name [?]:
methyl 4-[2-(difluoromethoxy)phenyl]-6-methyl-1-phenyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1c2ccccc2)c3ccccc3OC(F)F)C(=O)OC
InChi [?]:
InChI=1/C20H18F2N2O3S/c1-12-16(18(25)26-2)17(14-10-6-7-11-15(14)27-19(21)22)23-20(28)24(12)13-8-4-3-5-9-13/h3-11,17,19H,1-2H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,28,12,11,13,17,18,10,14,16,19,2,9,15,20,3,4,25,22,6,23,24,5,8,26,27,21,7/E:(4,5)(8,9)(21,22)/rA:28cCCCCNCSNCCCCCCCCCCCCOCFFCOOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s9;d10;s11;d12;d9s13;s4;s15;d16;s17;d18;d15s19;s20;s21;s22;s22;s3;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18F2N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.80626 |
Area: | 536.204 |
Solvation: | -3.59884 |
Coulombic: | -59.8082 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.57 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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