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Chemical ID: 5269612
Chemical ID:
5269612
Name [?]:
2-(4-isopropoxy-3-methoxy-phenyl)-4-oxo-1-phenyl-6-sulfanyl-2,3-dihydropyrimidine-5-carbonitrile
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C2NC(=O)C(=C(N2c3ccccc3)S)C#N
InChi [?]:
InChI=1/C21H21N3O3S/c1-13(2)27-17-10-9-14(11-18(17)26-3)19-23-20(25)16(12-22)21(28)24(19)15-7-5-4-6-8-15/h4-11,13,19,28H,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,12,23,22,24,21,25,7,6,9,27,2,8,20,17,5,10,13,15,18,28,14,19,16,11,4,26/E:(1,2)(5,6)(7,8)/rA:28cCCCOCCCCCCOCCNCOCCNCCCCCCSCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;d15;s15;d17;s13s18;s19;s20;d21;s22;d23;d20s24;s18;s17;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.56613 |
Area: | 582.549 |
Solvation: | -5.99761 |
Coulombic: | -48.0986 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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