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Chemical ID: 5993792

CCC(c1ccccc1)C(=O)Nc2cccc(c2)C3C(=C(N(C(=S)N3)CC)C)C(=O)OCCOC

Chemical ID:

5993792

Name [?]:

2-methoxyethyl 1-ethyl-6-methyl-4-[3-(2-phenylbutanoylamino)phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCC(c1ccccc1)C(=O)Nc2cccc(c2)C3C(=C(N(C(=S)N3)CC)C)C(=O)OCCOC

InChi [?]:

InChI=1/C27H33N3O4S/c1-5-22(19-11-8-7-9-12-19)25(31)28-21-14-10-13-20(17-21)24-23(26(32)34-16-15-33-4)18(3)30(6-2)27(35)29-24/h7-14,17,22,24H,5-6,15-16H2,1-4H3,(H,28,31)(H,29,35)

InChi Info:

AuxInfo=1/1/N:1,27,28,35,2,26,7,6,8,15,5,9,16,14,33,32,18,21,4,17,13,3,20,19,10,29,23,12,25,22,11,30,34,31,24/E:(8,9)(11,12)/rA:35cCCCCCCCCCCONCCCCCCCCCNCSNCCCCOOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s21;s22;d23;s19s23;s22;s26;s21;s20;d29;s29;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	12.7259
Area:	713.338
Solvation:	-5.10754
Coulombic:	-68.7636

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.635
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.17
LogP (Chemaxon):	3.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value