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Chemical ID: 4274939
Chemical ID:
4274939
Name [?]:
5-[(4-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILES [?]:
CCOc1ccc(cc1)Cc2cnc(nc2N)N
InChi [?]:
InChI=1/C13H16N4O/c1-2-18-11-5-3-9(4-6-11)7-10-8-16-13(15)17-12(10)14/h3-6,8H,2,7H2,1H3,(H4,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,5,9,10,12,7,11,4,16,14,17,18,13,15,3/E:(3,4)(5,6)/rA:18nCCOCCCCCCCCCNCNCNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d14;d11s15;s16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N4O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.69241 |
Area: | 437.504 |
Solvation: | -3.24518 |
Coulombic: | -51.6412 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.292 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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