Chemical ID: 7093547

COc1ccc(cc1)N2C(NC(=O)C(=C2S)C#N)c3cccc(c3)Br
Chemical ID:
7093547
Name [?]:
2-(3-bromophenyl)-1-(4-methoxyphenyl)-4-oxo-6-sulfanyl-2,3-dihydropyrimidine-5-carbonitrile
SMILES [?]:
COc1ccc(cc1)N2C(NC(=O)C(=C2S)C#N)c3cccc(c3)Br
InChi [?]:
InChI=1/C18H14BrN3O2S/c1-24-14-7-5-13(6-8-14)22-16(11-3-2-4-12(19)9-11)21-17(23)15(10-20)18(22)25/h2-9,16,25H,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,5,7,4,8,24,17,19,23,6,3,14,10,12,15,25,18,11,9,13,2,16/E:(5,6)(7,8)/rA:25cCOCCCCCCNCNCOCCSCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s12;s9d14;s15;s14;t17;s10;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14BrN3O2S
All Atoms:39
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:9.60331
Area:540.453
Solvation:-3.90802
Coulombic:-41.3028
Bond Count [?]
All:27
Single:18
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:416.293
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.45
LogP (Chemaxon):4.66

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