Chemical ID: 5994252

CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3F)C(=O)OC(C)C)C
Chemical ID:
5994252
Name [?]:
isopropyl 1-ethyl-4-[3-[(2-fluorophenyl)carbamoylamino]phenyl]-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2cccc(c2)NC(=O)Nc3ccccc3F)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C24H27FN4O3S/c1-5-29-15(4)20(22(30)32-14(2)3)21(28-24(29)33)16-9-8-10-17(13-16)26-23(31)27-19-12-7-6-11-18(19)25/h6-14,21H,5H2,1-4H3,(H,28,33)(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,31,32,33,2,23,22,12,11,13,24,21,15,30,4,10,14,25,20,5,6,27,17,8,26,16,19,7,3,28,18,29,9/E:(2,3)/rA:33cCCNCCCNCSCCCCCCNCONCCCCCCFCOOCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s5;d27;s27;s29;s30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27FN4O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:13.5926
Area:670.07
Solvation:-3.15911
Coulombic:-78.8663
Bond Count [?]
All:35
Single:25
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:470.561
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:4.3
LogP (Chemaxon):3.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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