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Chemical ID: 7438564
Chemical ID:
7438564
Name [?]:
ethyl 4-benzo[1,3]dioxol-5-yl-2-oxo-6-(1-piperidylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=O)NC1c2ccc3c(c2)OCO3)CN4CCCCC4
InChi [?]:
InChI=1/C20H25N3O5/c1-2-26-19(24)17-14(11-23-8-4-3-5-9-23)21-20(25)22-18(17)13-6-7-15-16(10-13)28-12-27-15/h6-7,10,18H,2-5,8-9,11-12H2,1H3,(H2,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,14,15,24,28,18,22,20,13,7,16,17,6,12,4,9,8,11,23,5,10,3,21,19/E:(4,5)(8,9)/rA:28cCCOCOCCNCONCCCCCCCOCOCNCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s7;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O5 |
All Atoms: | 53 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.76771 |
Area: | 558.099 |
Solvation: | -4.18477 |
Coulombic: | -74.7736 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.43 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 1.48 |
LogP (Chemaxon): | 0.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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