ChemDB: Chemical Search
Download
Chemical ID: 4387746
Chemical ID:
4387746
Name [?]:
tert-butyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CC1=C(C(NC(=O)N1)c2ccccc2Br)C(=O)OC(C)(C)C
InChi [?]:
InChI=1/C16H19BrN2O3/c1-9-12(14(20)22-16(2,3)4)13(19-15(21)18-9)10-7-5-6-8-11(10)17/h5-8,13H,1-4H3,(H2,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,20,21,22,11,12,10,13,2,9,14,3,4,16,6,19,15,8,5,17,7,18/E:(2,3,4)/rA:22cCCCCNCONCCCCCCBrCOOCCCC/rB:s1;d2;s3;s4;s5;d6;s2s6;s4;s9;d10;s11;d12;d9s13;s14;s3;d16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19BrN2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.85243 |
Area: | 475.409 |
Solvation: | -2.03279 |
Coulombic: | -55.0249 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 367.238 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.01 |
LogP (Chemaxon): | 1.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|