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Chemical ID: 7450426
Chemical ID:
7450426
Name [?]:
1-allyl-2,6-dioxo-5-[1-[2-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)ethylamino]ethylidene]pyrimidin-4-olate
SMILES [?]:
CC(=C1C(=NC(=O)N(C1=O)CC=C)[O-])NCC[NH+]2CCCCC2
InChi [?]:
InChI=1/C16H24N4O3/c1-3-8-20-15(22)13(14(21)18-16(20)23)12(2)17-7-11-19-9-5-4-6-10-19/h3,17H,1,4-11H2,2H3,(H,18,21,23)
InChi Info:
AuxInfo=1/1/N:13,1,12,21,20,22,16,11,19,23,17,2,3,4,9,6,15,5,18,8,14,10,7/E:(5,6)(9,10)/rA:23nCCCCNCONCOCCCO-NCCN+CCCCC/rB:s1;w2;s3;d4;s5;d6;s6;s3s8;d9;s8;s11;d12;s4;s2;s15;s16;s17;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24N4O3 |
All Atoms: | 47 |
Heavy Atoms: | 23 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -34.3931 |
Area: | 533.778 |
Solvation: | -47.7376 |
Coulombic: | -29.465 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 0.4 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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