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Chemical ID: 6176806
Chemical ID:
6176806
Name [?]:
methyl 1-benzyl-6-methyl-2-oxo-4-phenyl-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=O)N1Cc2ccccc2)c3ccccc3)C(=O)OC
InChi [?]:
InChI=1/C20H20N2O3/c1-14-17(19(23)25-2)18(16-11-7-4-8-12-16)21-20(24)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,25,13,19,12,14,18,20,11,15,17,21,9,2,10,16,3,4,22,6,5,8,23,7,24/E:(5,6)(7,8)(9,10)(11,12)/rA:25cCCCCNCONCCCCCCCCCCCCCCOOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s9;s10;d11;s12;d13;d10s14;s4;s16;d17;s18;d19;d16s20;s3;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2155 |
Area: | 509.815 |
Solvation: | -2.52988 |
Coulombic: | -52.3783 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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