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Chemical ID: 5994059
Chemical ID:
5994059
Name [?]:
isopropyl 4-[4-(cyclohexylcarbamoylamino)phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)NC3CCCCC3)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C24H34N4O3S/c1-5-28-16(4)20(22(29)31-15(2)3)21(27-24(28)32)17-11-13-19(14-12-17)26-23(30)25-18-9-7-6-8-10-18/h11-15,18,21H,5-10H2,1-4H3,(H,27,32)(H2,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,30,31,32,2,23,22,24,21,25,11,15,12,14,29,4,10,20,13,5,6,26,17,8,19,16,7,3,27,18,28,9/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:32cCCNCCCNCSCCCCCCNCONCCCCCCCOOCCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;s21;s22;s23;s20s24;s5;d26;s26;s28;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H34N4O3S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5146 |
Area: | 682.799 |
Solvation: | -2.55535 |
Coulombic: | -74.7959 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.618 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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