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Chemical ID: 7433004
Chemical ID:
7433004
Name [?]:
2-methyl-2-(2-methylprop-1-enyl)-4-oxo-1-(p-tolyl)-6-sulfanyl-3H-pyrimidine-5-carbonitrile
SMILES [?]:
Cc1ccc(cc1)N2C(=C(C(=O)NC2(C)C=C(C)C)C#N)S
InChi [?]:
InChI=1/C17H19N3OS/c1-11(2)9-17(4)19-15(21)14(10-18)16(22)20(17)13-7-5-12(3)6-8-13/h5-9,22H,1-4H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:18,19,1,15,3,7,4,6,16,20,17,2,5,10,11,9,14,21,13,8,12,22/E:(1,2)(5,6)(7,8)/rA:22cCCCCCCCNCCCONCCCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s11;s8s13;s14;s14;d16;s17;s17;s10;t20;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3OS |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.93915 |
Area: | 485.191 |
Solvation: | -2.19062 |
Coulombic: | -34.3083 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 313.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.77 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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