Chemical ID: 4387746

CC1=C(C(NC(=O)N1)c2ccccc2Br)C(=O)OC(C)(C)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue