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Chemical ID: 4370188
Chemical ID:
4370188
Name [?]:
methyl 4-(3,4-difluorophenyl)-1,6-dimethyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=O)N1C)c2ccc(c(c2)F)F)C(=O)OC
InChi [?]:
InChI=1/C14H14F2N2O3/c1-7-11(13(19)21-3)12(17-14(20)18(7)2)8-4-5-9(15)10(16)6-8/h4-6,12H,1-3H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,9,21,11,12,15,2,10,13,14,3,4,18,6,17,16,5,8,19,7,20/rA:21cCCCCNCONCCCCCCCFFCOOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s14;s13;s3;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14F2N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.8813 |
Area: | 434.34 |
Solvation: | -3.97721 |
Coulombic: | -56.6001 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.38 |
LogP (Chemaxon): | 0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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