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Chemical ID: 4692279
Chemical ID:
4692279
Name [?]:
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-(2-dimethylaminovinyl)-4-oxo-pyrimidine-5-carbonitrile
SMILES [?]:
CN(C)C=Cc1c(c(=O)ncn1CCc2ccc(c(c2)OC)OC)C#N
InChi [?]:
InChI=1/C19H22N4O3/c1-22(2)9-8-16-15(12-20)19(24)21-13-23(16)10-7-14-5-6-17(25-3)18(11-14)26-4/h5-6,8-9,11,13H,7,10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,24,22,16,17,14,5,4,13,20,25,11,15,7,6,18,19,8,26,10,2,12,9,23,21/E:(1,2)/rA:26nCNCCCCCCONCNCCCCCCCCOCOCCN/rB:s1;s2;s2;w4;s5;d6;s7;d8;s8;d10;s6s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s7;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N4O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.59579 |
Area: | 562.454 |
Solvation: | -6.46555 |
Coulombic: | -44.1939 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 354.403 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.16 |
LogP (Chemaxon): | 1.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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