Chemical ID: 5933423

CCCCN1C(=C(C(NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3)CC)C(=O)OC(C)C)C
Chemical ID:
5933423
Name [?]:
isopropyl 1-butyl-4-[3-[(4-ethylphenyl)carbamoylamino]phenyl]-6-methyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCN1C(=C(C(NC1=O)c2cccc(c2)NC(=O)Nc3ccc(cc3)CC)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C28H36N4O4/c1-6-8-16-32-19(5)24(26(33)36-18(3)4)25(31-28(32)35)21-10-9-11-23(17-21)30-27(34)29-22-14-12-20(7-2)13-15-22/h9-15,17-18,25H,6-8,16H2,1-5H3,(H,31,35)(H2,29,30,34)
InChi Info:
AuxInfo=1/1/N:1,29,34,35,36,2,28,3,14,13,15,24,26,23,27,4,17,33,6,25,12,22,16,7,8,30,19,10,21,18,9,5,31,20,11,32/E:(3,4)(12,13)(14,15)/rA:36cCCCCNCCCNCOCCCCCCNCONCCCCCCCCCOOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s28;s7;d30;s30;s32;s33;s33;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N4O4
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:15.0779
Area:739.549
Solvation:-3.41088
Coulombic:-85.72
Bond Count [?]
All:38
Single:28
Double:10
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:492.61
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:4.65
LogP (Chemaxon):4.75

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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