Chemical ID: 5459258

CC1=C(C(NC(=S)N1c2ccccc2)c3ccccc3OC(F)F)C(=O)OC
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

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Descriptor Annotations

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