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Chemical ID: 4311050
Chemical ID:
4311050
Name [?]:
2-ethylsulfanylethyl 4-(2,5-dimethoxyphenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCSCCOC(=O)C1=C(N(C(=O)NC1c2cc(ccc2OC)OC)C)C
InChi [?]:
InChI=1/C19H26N2O5S/c1-6-27-10-9-26-18(22)16-12(2)21(3)19(23)20-17(16)14-11-13(24-4)7-8-15(14)25-5/h7-8,11,17H,6,9-10H2,1-5H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,27,26,25,23,2,19,20,5,4,17,10,18,16,21,9,15,7,12,14,11,8,13,24,22,6,3/rA:27cCCSCCOCOCCNCONCCCCCCCOCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;d9;s10;s11;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s18;s24;s11;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N2O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1996 |
Area: | 605.899 |
Solvation: | -4.94791 |
Coulombic: | -64.5975 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 394.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.28 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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