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Chemical ID: 5994031
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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