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Chemical ID: 6450108
Chemical ID:
6450108
Name [?]:
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-isopentyl-6-methyl-3H-pyrimidin-4-one
SMILES [?]:
Cc1ccc(c(c1)CSc2[nH]c(=O)c(c(n2)C)CCC(C)C)C
InChi [?]:
InChI=1/C19H26N2OS/c1-12(2)6-9-17-15(5)20-19(21-18(17)22)23-11-16-10-13(3)7-8-14(16)4/h7-8,10,12H,6,9,11H2,1-5H3,(H,20,21,22)
InChi Info:
AuxInfo=1/1/N:21,22,1,23,17,19,3,4,18,7,8,20,2,5,15,6,14,12,10,16,11,13,9/E:(1,2)/rA:23nCCCCCCCCSCNCOCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;d14;d10s15;s15;s14;s18;s19;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3202 |
Area: | 563.716 |
Solvation: | -1.77267 |
Coulombic: | -29.0621 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.489 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.91 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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