Chemical ID: 5269612

CC(C)Oc1ccc(cc1OC)C2NC(=O)C(=C(N2c3ccccc3)S)C#N
Chemical ID:
5269612
Name [?]:
2-(4-isopropoxy-3-methoxy-phenyl)-4-oxo-1-phenyl-6-sulfanyl-2,3-dihydropyrimidine-5-carbonitrile
SMILES [?]:
CC(C)Oc1ccc(cc1OC)C2NC(=O)C(=C(N2c3ccccc3)S)C#N
InChi [?]:
InChI=1/C21H21N3O3S/c1-13(2)27-17-10-9-14(11-18(17)26-3)19-23-20(25)16(12-22)21(28)24(19)15-7-5-4-6-8-15/h4-11,13,19,28H,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,12,23,22,24,21,25,7,6,9,27,2,8,20,17,5,10,13,15,18,28,14,19,16,11,4,26/E:(1,2)(5,6)(7,8)/rA:28cCCCOCCCCCCOCCNCOCCNCCCCCCSCN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;s14;d15;s15;d17;s13s18;s19;s20;d21;s22;d23;d20s24;s18;s17;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.56613
Area:582.549
Solvation:-5.99761
Coulombic:-48.0986
Bond Count [?]
All:30
Single:21
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:395.476
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.18
LogP (Chemaxon):4.37

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