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Chemical ID: 5668248
Chemical ID:
5668248
Name [?]:
3-(4-chlorophenyl)-6-hydroxy-5-[2-(1-piperidyl)ethylaminomethylene]pyrimidine-2,4-dione
SMILES [?]:
c1cc(ccc1N2C(=O)C(=CNCCN3CCCCC3)C(=NC2=O)O)Cl
InChi [?]:
InChI=1/C18H21ClN4O3/c19-13-4-6-14(7-5-13)23-17(25)15(16(24)21-18(23)26)12-20-8-11-22-9-2-1-3-10-22/h4-7,12,20H,1-3,8-11H2,(H,21,24,26)
InChi Info:
AuxInfo=1/1/N:18,17,19,2,4,1,5,13,16,20,14,11,3,6,10,21,8,23,26,12,22,15,7,25,9,24/E:(2,3)(4,5)(6,7)(9,10)/rA:26nCCCCCCNCOCCNCCNCCCCCCNCOOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s10;d21;s7s22;d23;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN4O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7971 |
Area: | 593.08 |
Solvation: | -3.02991 |
Coulombic: | -68.0522 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.837 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.74 |
LogP (Chemaxon): | -0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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