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Chemical ID: 6177458
Chemical ID:
6177458
Name [?]:
methyl 1-ethyl-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=O)c2ccc(cc2)[N+](=O)[O-])C(=O)OC)C
InChi [?]:
InChI=1/C15H17N3O5/c1-4-17-9(2)12(14(19)23-3)13(16-15(17)20)10-5-7-11(8-6-10)18(21)22/h5-8,13H,4H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,23,22,2,11,15,12,14,4,10,13,5,6,19,8,7,3,16,20,9,17,18,21/E:(5,6)(7,8)(21,22)/CRV:18.5/rA:23cCCNCCCNCOCCCCCCN+OO-COOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;d16;s16;s5;d19;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O5 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.68026 |
Area: | 490.114 |
Solvation: | -7.5726 |
Coulombic: | -61.4294 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 319.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.25 |
LogP (Chemaxon): | 0.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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