Chemical ID: 4975248

CCCCCCOC(=O)C1=C(NC(=S)NC1c2cc(ccc2OC)OC)C
Chemical ID:
4975248
Name [?]:
hexyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCCCCCOC(=O)C1=C(NC(=S)NC1c2cc(ccc2OC)OC)C
InChi [?]:
InChI=1/C20H28N2O4S/c1-5-6-7-8-11-26-19(23)17-13(2)21-20(27)22-18(17)15-12-14(24-3)9-10-16(15)25-4/h9-10,12,18H,5-8,11H2,1-4H3,(H2,21,22,27)
InChi Info:
AuxInfo=1/1/N:1,27,26,24,2,3,4,5,20,21,6,18,11,19,17,22,10,16,8,13,12,15,9,25,23,7,14/rA:27cCCCCCCOCOCCNCSNCCCCCCCOCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;d10;s11;s12;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s22;s23;s19;s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H28N2O4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.5455
Area:625.494
Solvation:-4.09181
Coulombic:-58.9022
Bond Count [?]
All:28
Single:22
Double:6
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:392.513
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.39
LogP (Chemaxon):2.45

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Descriptor Annotations

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