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Chemical ID: 5701066
Chemical ID:
5701066
Name [?]:
1-(4-isopropylphenyl)-5-(morpholinoaminomethylene)-2-sulfanyl-pyrimidine-4,6-dione
SMILES [?]:
CC(C)c1ccc(cc1)N2C(=O)C(=CNN3CCOCC3)C(=O)N=C2S
InChi [?]:
InChI=1/C18H22N4O3S/c1-12(2)13-3-5-14(6-4-13)22-17(24)15(16(23)20-18(22)26)11-19-21-7-9-25-10-8-21/h3-6,11-12,19H,7-10H2,1-2H3,(H,20,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,17,21,18,20,14,2,4,7,13,22,11,25,15,24,16,10,23,12,19,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCCNCOCCNNCCOCCCONCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;s16;s17;s18;s19;s16s20;s13;d22;s22;s10d24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N4O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5862 |
Area: | 581.306 |
Solvation: | -3.94646 |
Coulombic: | -52.7387 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.91 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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