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Chemical ID: 5993508

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

Chemical ID:

5993508

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C24H35N3O3S/c1-8-30-22(29)20-16(3)27(7)23(31)26-21(20)17-10-9-11-18(13-17)25-19(28)12-15(2)14-24(4,5)6/h9-11,13,15,21H,8,12,14H2,1-7H3,(H,25,28)(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,24,31,27,28,29,30,2,15,14,16,22,18,25,23,7,13,17,20,6,12,4,9,26,19,11,8,21,5,3,10/E:(4,5,6)/rA:31cCCOCOCCNCSNCCCCCCCNCOCCCCCCCCCC/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;s25;s26;s26;s26;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₅N₃O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	2

ZAP Information [?]

Total:	13.7617
Area:	663.843
Solvation:	-2.83439
Coulombic:	-60.4368

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.619
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.63
LogP (Chemaxon):	3.78

Name Annotations

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

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