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Chemical ID: 5993537

CCOC(=O)C1=C(N(C(=S)NC1c2cccc(c2)NC(=O)CC(C)C)C)C

Chemical ID:

5993537

Name [?]:

ethyl 1,6-dimethyl-4-[3-(3-methylbutanoylamino)phenyl]-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(N(C(=S)NC1c2cccc(c2)NC(=O)CC(C)C)C)C

InChi [?]:

InChI=1/C20H27N3O3S/c1-6-26-19(25)17-13(4)23(5)20(27)22-18(17)14-8-7-9-15(11-14)21-16(24)10-12(2)3/h7-9,11-12,18H,6,10H2,1-5H3,(H,21,24)(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,24,25,27,26,2,15,14,16,22,18,23,7,13,17,20,6,12,4,9,19,11,8,21,5,3,10/E:(2,3)/rA:27cCCOCOCCNCSNCCCCCCCNCOCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s17;s19;d20;s20;s22;s23;s23;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₃O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7627
Area:	582.824
Solvation:	-2.80789
Coulombic:	-59.4069

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	389.513
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.38
LogP (Chemaxon):	2.23

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value