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Chemical ID: 5932959
Chemical ID:
5932959
Name [?]:
ethyl 1-ethyl-6-methyl-2-oxo-4-[4-[3-(trifluoromethyl)benzoyl]aminophenyl]-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)c3cccc(c3)C(F)(F)F)C(=O)OCC)C
InChi [?]:
InChI=1/C24H24F3N3O4/c1-4-30-14(3)19(22(32)34-5-2)20(29-23(30)33)15-9-11-18(12-10-15)28-21(31)16-7-6-8-17(13-16)24(25,26)27/h6-13,20H,4-5H2,1-3H3,(H,28,31)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,33,34,2,32,21,20,22,11,15,12,14,24,4,10,19,23,13,5,6,17,29,8,25,26,27,28,16,7,3,18,30,9,31/E:(9,10)(11,12)(25,26,27)/rA:34cCCNCCCNCOCCCCCCNCOCCCCCCCFFFCOOCCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s5;d29;s29;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H24F3N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3706 |
Area: | 666.941 |
Solvation: | -4.30292 |
Coulombic: | -90.1161 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 475.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.8 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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