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Chemical ID: 5732255
Chemical ID:
5732255
Name [?]:
5-(3-diethylaminopropylaminomethylene)-1-(p-tolyl)-2-sulfanyl-pyrimidine-4,6-dione
SMILES [?]:
CCN(CC)CCCNC=C1C(=O)N=C(N(C1=O)c2ccc(cc2)C)S
InChi [?]:
InChI=1/C19H26N4O2S/c1-4-22(5-2)12-6-11-20-13-16-17(24)21-19(26)23(18(16)25)15-9-7-14(3)8-10-15/h7-10,13,20H,4-6,11-12H2,1-3H3,(H,21,24,26)
InChi Info:
AuxInfo=1/1/N:1,5,25,2,4,7,21,23,20,24,8,6,10,22,19,11,12,17,15,9,14,3,16,13,18,26/E:(1,2)(4,5)(7,8)(9,10)/rA:26nCCNCCCCCNCCCONCNCOCCCCCCCS/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;d12;s12;d14;s15;s11s16;d17;s16;s19;d20;s21;d22;d19s23;s22;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N4O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5737 |
Area: | 620.003 |
Solvation: | -2.92639 |
Coulombic: | -51.073 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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