Chemical ID: 5994059

CCN1C(=C(C(NC1=S)c2ccc(cc2)NC(=O)NC3CCCCC3)C(=O)OC(C)C)C
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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