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Chemical ID: 6915738
Chemical ID:
6915738
Name [?]:
6-benzyl-1-(ethoxymethyl)-5-isopropyl-pyrimidine-2,4-dione
SMILES [?]:
CCOCn1c(c(c(=O)[nH]c1=O)C(C)C)Cc2ccccc2
InChi [?]:
InChI=1/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
InChi Info:
AuxInfo=1/1/N:1,14,15,2,20,19,21,18,22,16,4,13,17,6,7,8,11,10,5,9,12,3/E:(2,3)(6,7)(8,9)/rA:22nCCOCNCCCONCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s8;s5s10;d11;s7;s13;s13;s6;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O3 |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.0735 |
Area: | 481.132 |
Solvation: | -3.9548 |
Coulombic: | -47.1877 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 302.368 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.51 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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