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Chemical ID: 5993081

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)c3cccc4c3cccc4)C)C

Chemical ID:

5993081

Name [?]:

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

SMILES [?]:

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)c3cccc4c3cccc4)C)C

InChi [?]:

InChI=1/C26H25N3O3S/c1-4-32-25(31)22-16(2)29(3)26(33)28-23(22)18-12-14-19(15-13-18)27-24(30)21-11-7-9-17-8-5-6-10-20(17)21/h5-15,23H,4H2,1-3H3,(H,27,30)(H,28,33)

InChi Info:

AuxInfo=1/1/N:1,33,32,2,30,29,24,31,25,28,23,14,18,15,17,7,26,13,16,27,22,6,12,20,4,9,19,11,8,21,5,3,10/E:(12,13)(14,15)/rA:33cCCOCOCCNCSNCCCCCCCNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₃S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.7425
Area:	663.985
Solvation:	-2.85716
Coulombic:	-62.9116

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.561
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.03
LogP (Chemaxon):	3.6

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