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Chemical ID: 4786593
Chemical ID:
4786593
Name [?]:
6-(4-chlorophenyl)imino-2-(phenoxymethyl)-3H-pyrimidin-4-ol
SMILES [?]:
c1ccc(cc1)OCc2[nH]c(cc(=Nc3ccc(cc3)Cl)n2)O
InChi [?]:
InChI=1/C17H14ClN3O2/c18-12-6-8-13(9-7-12)19-15-10-17(22)21-16(20-15)11-23-14-4-2-1-3-5-14/h1-10H,11H2,(H2,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,19,16,20,12,8,18,15,4,13,9,11,21,14,22,10,23,7/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCCCCCCOCCNCCCNCCCCCCClNO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;d9s13;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0417 |
Area: | 542.406 |
Solvation: | -3.51843 |
Coulombic: | -48.2879 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.765 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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