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Chemical ID: 4524355
Chemical ID:
4524355
Name [?]:
2-chloroethyl 4-(3-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOc1cccc(c1)C2C(=C(NC(=O)N2)C)C(=O)OCCCl
InChi [?]:
InChI=1/C16H19ClN2O4/c1-3-22-12-6-4-5-11(9-12)14-13(15(20)23-8-7-17)10(2)18-16(21)19-14/h4-6,9,14H,3,7-8H2,1-2H3,(H2,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,17,2,6,7,5,22,21,9,12,8,4,11,10,18,14,23,13,16,19,15,3,20/rA:23cCCOCCCCCCCCCNCONCCOOCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;s13;d14;s10s14;s12;s11;d18;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19ClN2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.95389 |
Area: | 507.372 |
Solvation: | -3.73041 |
Coulombic: | -61.5041 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 338.786 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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