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Chemical ID: 4493550
Chemical ID:
4493550
Name [?]:
2-(4-methylpiperazin-1-yl)-6-oxo-N-(p-tolyl)-4,5-dihydro-3H-pyrimidine-4-carboxamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C2CC(=O)N=C(N2)N3CCN(CC3)C
InChi [?]:
InChI=1/C17H23N5O2/c1-12-3-5-13(6-4-12)18-16(24)14-11-15(23)20-17(19-14)22-9-7-21(2)8-10-22/h3-6,14H,7-11H2,1-2H3,(H,18,24)(H,19,20,23)
InChi Info:
AuxInfo=1/1/N:1,24,3,7,4,6,20,22,19,23,12,2,5,11,13,9,16,8,17,15,21,18,14,10/E:(3,4)(5,6)(7,8)(9,10)/rA:24cCCCCCCCNCOCCCONCNNCCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;d15;s11s16;s16;s18;s19;s20;s21;s18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N5O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.44107 |
Area: | 542.637 |
Solvation: | -4.12486 |
Coulombic: | -57.4353 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.397 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.94 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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