Chemical ID: 5993735

CCCCCC(=O)Nc1cccc(c1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OCC
Chemical ID:
5993735
Name [?]:
ethyl 1-ethyl-4-(3-hexanoylaminophenyl)-6-methyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCCC(=O)Nc1cccc(c1)C2C(=C(N(C(=S)N2)CC)C)C(=O)OCC
InChi [?]:
InChI=1/C22H31N3O3S/c1-5-8-9-13-18(26)23-17-12-10-11-16(14-17)20-19(21(27)28-7-3)15(4)25(6-2)22(29)24-20/h10-12,14,20H,5-9,13H2,1-4H3,(H,23,26)(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,23,29,24,2,22,28,3,4,11,12,10,5,14,17,13,9,6,16,15,25,19,8,21,18,7,26,27,20/rA:29cCCCCCCONCCCCCCCCCNCSNCCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;s18;d19;s15s19;s18;s22;s17;s16;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N3O3S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:13.4505
Area:651.716
Solvation:-2.8424
Coulombic:-59.9886
Bond Count [?]
All:30
Single:23
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:417.566
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.43
LogP (Chemaxon):3.03

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Experimental Annotations

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Descriptor Annotations

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