Chemical ID: 5270243

CC(C)(C)c1ccc(cc1)C2NC(=O)C(=C(N2c3ccccc3)S)C#N
Chemical ID:
5270243
Name [?]:
4-oxo-1-phenyl-6-sulfanyl-2-(4-tert-butylphenyl)-2,3-dihydropyrimidine-5-carbonitrile
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2NC(=O)C(=C(N2c3ccccc3)S)C#N
InChi [?]:
InChI=1/C21H21N3OS/c1-21(2,3)15-11-9-14(10-12-15)18-23-19(25)17(13-22)20(26)24(18)16-7-5-4-6-8-16/h4-12,18,26H,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,21,20,22,19,23,7,9,6,10,25,8,5,18,15,11,13,16,2,26,12,17,14,24/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/rA:26cCCCCCCCCCCCNCOCCNCCCCCCSCN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;d15;s11s16;s17;s18;d19;s20;d21;d18s22;s16;s15;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:11.2666
Area:550.983
Solvation:-2.50801
Coulombic:-36.1243
Bond Count [?]
All:28
Single:19
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:363.477
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.55
LogP (Chemaxon):5.75

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Descriptor Annotations

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