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Chemical ID: 5933176
Chemical ID:
5933176
Name [?]:
isopropyl 1,6-dimethyl-2-oxo-4-(4-pentanoylaminophenyl)-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=O)N2)C)C)C(=O)OC(C)C
InChi [?]:
InChI=1/C21H29N3O4/c1-6-7-8-17(25)22-16-11-9-15(10-12-16)19-18(20(26)28-13(2)3)14(4)24(5)21(27)23-19/h9-13,19H,6-8H2,1-5H3,(H,22,25)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,22,21,2,3,4,10,12,9,13,26,16,11,8,5,15,14,23,18,7,20,17,6,24,19,25/E:(2,3)(9,10)(11,12)/rA:28cCCCCCONCCCCCCCCCNCONCCCOOCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;s17;d18;s14s18;s17;s16;s15;d23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9128 |
Area: | 610.534 |
Solvation: | -3.3506 |
Coulombic: | -69.8962 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 387.473 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.58 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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