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Chemical ID: 4985966
Chemical ID:
4985966
Name [?]:
5-ethyl-5-isopentyl-1-methyl-hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CCC1(C(=O)NC(=O)N(C1=O)C)CCC(C)C
InChi [?]:
InChI=1/C12H20N2O3/c1-5-12(7-6-8(2)3)9(15)13-11(17)14(4)10(12)16/h8H,5-7H2,1-4H3,(H,13,15,17)
InChi Info:
AuxInfo=1/1/N:1,16,17,12,2,14,13,15,4,10,7,3,6,9,5,11,8/E:(2,3)/rA:17cCCCCONCONCOCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s3s9;d10;s9;s3;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.35344 |
Area: | 414.566 |
Solvation: | -2.01071 |
Coulombic: | -48.125 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 240.299 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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