Chemical ID: 5701066

CC(C)c1ccc(cc1)N2C(=O)C(=CNN3CCOCC3)C(=O)N=C2S
Chemical ID:
5701066
Name [?]:
1-(4-isopropylphenyl)-5-(morpholinoaminomethylene)-2-sulfanyl-pyrimidine-4,6-dione
SMILES [?]:
CC(C)c1ccc(cc1)N2C(=O)C(=CNN3CCOCC3)C(=O)N=C2S
InChi [?]:
InChI=1/C18H22N4O3S/c1-12(2)13-3-5-14(6-4-13)22-17(24)15(16(23)20-18(22)26)11-19-21-7-9-25-10-8-21/h3-6,11-12,19H,7-10H2,1-2H3,(H,20,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,17,21,18,20,14,2,4,7,13,22,11,25,15,24,16,10,23,12,19,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCCCNCOCCNNCCOCCCONCS/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;w13;s14;s15;s16;s17;s18;s19;s16s20;s13;d22;s22;s10d24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H22N4O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.5862
Area:581.306
Solvation:-3.94646
Coulombic:-52.7387
Bond Count [?]
All:28
Single:21
Double:7
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:374.458
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.91
LogP (Chemaxon):1.98

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