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Chemical ID: 7093547
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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