Chemical ID: 5994031

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3cccc(c3)C#N)C(=O)OCC(C)C)C
Chemical ID:
5994031
Name [?]:
isobutyl 4-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3cccc(c3)C#N)C(=O)OCC(C)C)C
InChi [?]:
InChI=1/C26H29N5O3S/c1-5-31-17(4)22(24(32)34-15-16(2)3)23(30-26(31)35)19-9-11-20(12-10-19)28-25(33)29-21-8-6-7-18(13-21)14-27/h6-13,16,23H,5,15H2,1-4H3,(H,30,35)(H2,28,29,33)
InChi Info:
AuxInfo=1/1/N:1,33,34,35,2,22,23,21,11,15,12,14,25,26,31,32,4,24,10,13,20,5,6,28,17,8,27,16,19,7,3,29,18,30,9/E:(2,3)(9,10)(11,12)/rA:35cCCNCCCNCSCCCCCCNCONCCCCCCCNCOOCCCCC/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;s24;t26;s5;d28;s28;s30;s31;s32;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29N5O3S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:15.266
Area:740.71
Solvation:-3.25181
Coulombic:-77.7611
Bond Count [?]
All:37
Single:26
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:491.606
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:4.05
LogP (Chemaxon):4.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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