Chemical ID: 5993447

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)c3ccc(cc3)F)C(=O)OC(C)C)C
Chemical ID:
5993447
Name [?]:
isopropyl 1-ethyl-4-[4-(4-fluorobenzoyl)aminophenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)c3ccc(cc3)F)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C24H26FN3O3S/c1-5-28-15(4)20(23(30)31-14(2)3)21(27-24(28)32)16-8-12-19(13-9-16)26-22(29)17-6-10-18(25)11-7-17/h6-14,21H,5H2,1-4H3,(H,26,29)(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,30,31,32,2,20,24,11,15,21,23,12,14,29,4,10,19,22,13,5,6,17,26,8,25,16,7,3,18,27,28,9/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:32cCCNCCCNCSCCCCCCNCOCCCCCCFCOOCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s5;d26;s26;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26FN3O3S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.8347
Area:660.717
Solvation:-3.68322
Coulombic:-65.0509
Bond Count [?]
All:34
Single:24
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:455.546
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.81
LogP (Chemaxon):3.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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