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Chemical ID: 5928620
Chemical ID:
5928620
Name [?]:
2-[1,4-dimethyl-6-oxo-5-[(4-tert-butylphenyl)methyl]pyrimidin-2-yl]sulfanyl-N-(3-morpholinopropyl)pentanamide
SMILES [?]:
CCCC(C(=O)NCCCN1CCOCC1)Sc2nc(c(c(=O)n2C)Cc3ccc(cc3)C(C)(C)C)C
InChi [?]:
InChI=1/C29H44N4O3S/c1-7-9-25(26(34)30-14-8-15-33-16-18-36-19-17-33)37-28-31-21(2)24(27(35)32(28)6)20-22-10-12-23(13-11-22)29(3,4)5/h10-13,25H,7-9,14-20H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,37,34,35,36,25,2,9,3,28,32,29,31,8,10,12,16,13,15,26,20,27,30,21,4,5,22,18,33,7,19,24,11,6,23,14,17/E:(3,4,5)(10,11)(12,13)(16,17)(18,19)/rA:37cCCCCCONCCCNCCOCCSCNCCCONCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s4;s17;d18;s19;d20;s21;d22;s18s22;s24;s21;s26;s27;d28;s29;d30;d27s31;s30;s33;s33;s33;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H44N4O3S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.3238 |
Area: | 814.31 |
Solvation: | -5.03398 |
Coulombic: | -58.2482 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 528.751 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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