Chemical ID: 5994071

CCCCNC(=O)Nc1ccc(cc1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OC
Chemical ID:
5994071
Name [?]:
methyl 4-[4-(butylcarbamoylamino)phenyl]-1-ethyl-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCNC(=O)Nc1ccc(cc1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OC
InChi [?]:
InChI=1/C20H28N4O3S/c1-5-7-12-21-19(26)22-15-10-8-14(9-11-15)17-16(18(25)27-4)13(3)24(6-2)20(28)23-17/h8-11,17H,5-7,12H2,1-4H3,(H,23,28)(H2,21,22,26)
InChi Info:
AuxInfo=1/1/N:1,23,24,28,2,22,3,11,13,10,14,4,17,12,9,16,15,25,6,19,5,8,21,18,26,7,27,20/E:(8,9)(10,11)/rA:28cCCCCNCONCCCCCCCCCNCSNCCCCOOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;s18;d19;s15s19;s18;s22;s17;s16;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H28N4O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.9982
Area:630.679
Solvation:-2.76872
Coulombic:-74.1692
Bond Count [?]
All:29
Single:22
Double:7
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:404.527
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:3.04
LogP (Chemaxon):2.05

Name Annotations

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Descriptor Annotations

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