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Chemical ID: 7390174
Chemical ID:
7390174
Name [?]:
ethyl 2-(4-benzhydrylpiperazin-1-yl)-4-oxo-6-phenyl-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1C(NC(=NC1=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)c5ccccc5
InChi [?]:
InChI=1/C30H32N4O3/c1-2-37-29(36)25-26(22-12-6-3-7-13-22)31-30(32-28(25)35)34-20-18-33(19-21-34)27(23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,25-27H,2,18-21H2,1H3,(H,31,32,35)
InChi Info:
AuxInfo=1/1/N:1,2,35,23,29,34,36,22,24,28,30,33,37,21,25,27,31,15,17,14,18,32,20,26,6,7,19,11,4,9,8,10,16,13,12,5,3/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(18,19)(20,21)(23,24)/rA:37cCCOCOCCNCNCONCCNCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s6s10;d11;s9;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s19;s26;d27;s28;d29;d26s30;s7;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N4O3 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 14.4652 |
Area: | 744.99 |
Solvation: | -4.15956 |
Coulombic: | -61.2397 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.6 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.67 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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