Chemical ID: 5632810

c1ccc(cc1)c2cc(=O)[nH]c(n2)c3ccc(cc3)Br
Chemical ID:
5632810
Name [?]:
2-(4-bromophenyl)-6-phenyl-3H-pyrimidin-4-one
SMILES [?]:
c1ccc(cc1)c2cc(=O)[nH]c(n2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C16H11BrN2O/c17-13-8-6-12(7-9-13)16-18-14(10-15(20)19-16)11-4-2-1-3-5-11/h1-10H,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,19,16,18,8,4,14,17,7,9,12,20,13,11,10/E:(2,3)(4,5)(6,7)(8,9)/rA:20nCCCCCCCCCONCNCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s9;s11;s7d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11BrN2O
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.77323
Area:471.501
Solvation:-2.01431
Coulombic:-28.7492
Bond Count [?]
All:22
Single:13
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:327.175
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.05
LogP (Chemaxon):4.41

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