Chemical ID: 5993670

CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3ccccc3OC)C(=O)OCC(C)C
Chemical ID:
5993670
Name [?]:
isobutyl 4-[3-(2-methoxybenzoyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=S)N1C)c2cccc(c2)NC(=O)c3ccccc3OC)C(=O)OCC(C)C
InChi [?]:
InChI=1/C25H29N3O4S/c1-15(2)14-32-24(30)21-16(3)28(4)25(33)27-22(21)17-9-8-10-18(13-17)26-23(29)19-11-6-7-12-20(19)31-5/h6-13,15,22H,14H2,1-5H3,(H,26,29)(H,27,33)
InChi Info:
AuxInfo=1/1/N:32,33,1,9,26,21,22,12,11,13,20,23,15,30,31,2,10,14,19,24,3,4,17,27,6,16,5,8,18,28,25,29,7/E:(1,2)/rA:33cCCCCNCSNCCCCCCCNCOCCCCCCOCCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s24;s25;s3;d27;s27;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H29N3O4S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:11.9925
Area:674.095
Solvation:-4.85986
Coulombic:-67.9463
Bond Count [?]
All:35
Single:25
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:467.582
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.33
LogP (Chemaxon):3.22

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Descriptor Annotations

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