Chemical ID: 5928507

CCCCC(C(=O)NCCC)Sc1nc(c(c(=O)n1C)Cc2ccccc2)C
Chemical ID:
5928507
Name [?]:
2-(5-benzyl-1,4-dimethyl-6-oxo-pyrimidin-2-yl)sulfanyl-N-propyl-hexanamide
SMILES [?]:
CCCCC(C(=O)NCCC)Sc1nc(c(c(=O)n1C)Cc2ccccc2)C
InChi [?]:
InChI=1/C22H31N3O2S/c1-5-7-13-19(20(26)23-14-6-2)28-22-24-16(3)18(21(27)25(22)4)15-17-11-9-8-10-12-17/h8-12,19H,5-7,13-15H2,1-4H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,11,28,20,2,10,3,25,24,26,23,27,4,9,21,15,22,16,5,6,17,13,8,14,19,7,18,12/E:(9,10)(11,12)/rA:28cCCCCCCONCCCSCNCCCONCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s5;s12;d13;s14;d15;s16;d17;s13s17;s19;s16;s21;s22;d23;s24;d25;d22s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N3O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:13.0631
Area:646.043
Solvation:-3.08794
Coulombic:-45.8367
Bond Count [?]
All:29
Single:22
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:401.567
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.62
LogP (Chemaxon):4.51

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Descriptor Annotations

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