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Chemical ID: 5628832
Chemical ID:
5628832
Name [?]:
5-acetyl-1-benzyl-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyrimidin-2-one
SMILES [?]:
CC1=C(C(NC(=O)N1Cc2ccccc2)c3ccccc3Cl)C(=O)C
InChi [?]:
InChI=1/C20H19ClN2O2/c1-13-18(14(2)24)19(16-10-6-7-11-17(16)21)22-20(25)23(13)12-15-8-4-3-5-9-15/h3-11,19H,12H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,25,13,12,14,18,19,11,15,17,20,9,2,23,10,16,21,3,4,6,22,5,8,24,7/E:(4,5)(8,9)/rA:25cCCCCNCONCCCCCCCCCCCCCClCOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s9;s10;d11;s12;d13;d10s14;s4;s16;d17;s18;d19;d16s20;s21;s3;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2644 |
Area: | 520.92 |
Solvation: | -2.75856 |
Coulombic: | -40.0872 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.83 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.29 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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