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Chemical ID: 4169526
Chemical ID:
4169526
Name [?]:
2-(4-benzylamino-6-methyl-pyrimidin-2-yl)phenol
SMILES [?]:
Cc1cc(nc(n1)c2ccccc2O)NCc3ccccc3
InChi [?]:
InChI=1/C18H17N3O/c1-13-11-17(19-12-14-7-3-2-4-8-14)21-18(20-13)15-9-5-6-10-16(15)22/h2-11,22H,12H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,10,11,18,22,9,12,3,16,2,17,8,13,4,6,15,7,5,14/E:(3,4)(7,8)/rA:22nCCCCNCNCCCCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;d8s12;s13;s4;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7325 |
Area: | 504.149 |
Solvation: | -2.87123 |
Coulombic: | -40.8283 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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