Chemical ID: 5640138

CCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4c(cccc4Cl)F
Chemical ID:
5640138
Name [?]:
3-benzyl-1-[(2-chloro-6-fluoro-phenyl)methyl]-7-ethyl-purine-2,6-dione
SMILES [?]:
CCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4c(cccc4Cl)F
InChi [?]:
InChI=1/C21H18ClFN4O2/c1-2-25-13-24-19-18(25)20(28)27(12-15-16(22)9-6-10-17(15)23)21(29)26(19)11-14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,17,19,25,16,20,26,24,14,21,4,15,22,27,23,7,6,8,11,28,29,5,3,13,10,9,12/E:(4,5)(7,8)/rA:29nCCNCNCCCONCONCCCCCCCCCCCCCCClF/rB:s1;s2;s3;d4;s5;s3d6;s7;d8;s8;s10;d11;s6s11;s13;s14;s15;d16;s17;d18;d15s19;s10;s21;s22;d23;s24;d25;d22s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18ClFN4O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.3193
Area:551.205
Solvation:-3.46084
Coulombic:-53.5057
Bond Count [?]
All:32
Single:22
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:412.844
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:4.13
LogP (Chemaxon):4.96

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Descriptor Annotations

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