Chemical ID: 5997974

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3ccc(cc3C)C)C(=O)OCC(C)C)C
Chemical ID:
5997974
Name [?]:
isobutyl 4-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3ccc(cc3C)C)C(=O)OCC(C)C)C
InChi [?]:
InChI=1/C27H34N4O3S/c1-7-31-19(6)23(25(32)34-15-16(2)3)24(30-27(31)35)20-9-11-21(12-10-20)28-26(33)29-22-13-8-17(4)14-18(22)5/h8-14,16,24H,7,15H2,1-6H3,(H,30,35)(H2,28,29,33)
InChi Info:
AuxInfo=1/1/N:1,33,34,27,26,35,2,22,11,15,12,14,21,24,31,32,23,25,4,10,13,20,5,6,28,17,8,16,19,7,3,29,18,30,9/E:(2,3)(9,10)(11,12)/rA:35cCCNCCCNCSCCCCCCNCONCCCCCCCCCOOCCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s23;s5;d28;s28;s30;s31;s32;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34N4O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:15.6997
Area:740.533
Solvation:-2.81364
Coulombic:-74.8925
Bond Count [?]
All:37
Single:27
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:494.65
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:4.99
LogP (Chemaxon):4.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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