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Chemical ID: 5994054
Chemical ID:
5994054
Name [?]:
isobutyl 4-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)Nc3ccccc3OCC)C(=O)OCC(C)C)C
InChi [?]:
InChI=1/C27H34N4O4S/c1-6-31-18(5)23(25(32)35-16-17(3)4)24(30-27(31)36)19-12-14-20(15-13-19)28-26(33)29-21-10-8-9-11-22(21)34-7-2/h8-15,17,24H,6-7,16H2,1-5H3,(H,30,36)(H2,28,29,33)
InChi Info:
AuxInfo=1/1/N:1,28,34,35,36,2,27,22,23,21,24,11,15,12,14,32,33,4,10,13,20,25,5,6,29,17,8,16,19,7,3,30,18,26,31,9/E:(3,4)(12,13)(14,15)/rA:36cCCNCCCNCSCCCCCCNCONCCCCCCOCCCOOCCCCC/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;s26;s27;s5;d29;s29;s31;s32;s33;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.2946 |
Area: | 758.812 |
Solvation: | -3.67571 |
Coulombic: | -82.8656 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.649 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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