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Chemical ID: 4553995
Chemical ID:
4553995
Name [?]:
2-[2-amino-5-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)pyrimidin-4-yl]-4-ethyl-5-methoxy-phenol
SMILES [?]:
CCc1cc(c(cc1OC)O)c2c(cnc(n2)N)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C21H21N3O4/c1-3-12-8-14(16(25)10-18(12)26-2)20-15(11-23-21(22)24-20)13-4-5-17-19(9-13)28-7-6-27-17/h4-5,8-11,25H,3,6-7H2,1-2H3,(H2,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,2,20,21,27,26,4,24,7,14,3,19,5,13,6,22,8,23,12,16,18,15,17,11,9,28,25/rA:28nCCCCCCCCOCOCCCNCNNCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s5;s12;d13;s14;d15;d12s16;s16;s13;s19;d20;s21;d22;d19s23;s23;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68158 |
Area: | 563.021 |
Solvation: | -5.39396 |
Coulombic: | -67.544 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.409 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.0 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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