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Chemical ID: 4343873
Chemical ID:
4343873
Name [?]:
1-(4-tert-butylphenyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
CC(C)(C)c1ccc(cc1)N2C(=O)CC(=O)NC2=O
InChi [?]:
InChI=1/C14H16N2O3/c1-14(2,3)9-4-6-10(7-5-9)16-12(18)8-11(17)15-13(16)19/h4-7H,8H2,1-3H3,(H,15,17,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,10,7,9,14,5,8,15,12,18,2,17,11,16,13,19/E:(1,2,3)(4,5)(6,7)/rA:19nCCCCCCCCCCNCOCCONCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s15;s11s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.68234 |
Area: | 438.013 |
Solvation: | -3.26798 |
Coulombic: | -45.3749 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 260.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.9 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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