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Chemical ID: 5270243
Chemical ID:
5270243
Name [?]:
4-oxo-1-phenyl-6-sulfanyl-2-(4-tert-butylphenyl)-2,3-dihydropyrimidine-5-carbonitrile
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2NC(=O)C(=C(N2c3ccccc3)S)C#N
InChi [?]:
InChI=1/C21H21N3OS/c1-21(2,3)15-11-9-14(10-12-15)18-23-19(25)17(13-22)20(26)24(18)16-7-5-4-6-8-16/h4-12,18,26H,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,22,19,23,7,9,6,10,25,8,5,18,15,11,13,16,2,26,12,17,14,24/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCCNCOCCNCCCCCCSCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;d15;s11s16;s17;s18;d19;s20;d21;d18s22;s16;s15;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2666 |
Area: | 550.983 |
Solvation: | -2.50801 |
Coulombic: | -36.1243 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 363.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.55 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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