Chemical ID: 5993103

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)COC)C)C
Chemical ID:
5993103
Name [?]:
ethyl 4-[4-(2-methoxyacetyl)aminophenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)COC)C)C
InChi [?]:
InChI=1/C18H23N3O4S/c1-5-25-17(23)15-11(2)21(3)18(26)20-16(15)12-6-8-13(9-7-12)19-14(22)10-24-4/h6-9,16H,5,10H2,1-4H3,(H,19,22)(H,20,26)
InChi Info:
AuxInfo=1/1/N:1,26,25,24,2,14,18,15,17,22,7,13,16,20,6,12,4,9,19,11,8,21,5,23,3,10/E:(6,7)(8,9)/rA:26cCCOCOCCNCSNCCCCCCCNCOCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H23N3O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:9.15759
Area:577.448
Solvation:-5.27861
Coulombic:-66.2931
Bond Count [?]
All:27
Single:20
Double:7
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:377.459
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:1.53
LogP (Chemaxon):0.59

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Descriptor Annotations

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