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Chemical ID: 5278112

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=S)N2NC(=O)c3ccccc3)c4ccccc4

Chemical ID:

5278112

Name [?]:

3-benzamido-N-(4-methoxyphenyl)-6-oxo-1-phenyl-2-thioxo-hexahydropyrimidine-4-carboxamide

SMILES [?]:

COc1ccc(cc1)NC(=O)C2CC(=O)N(C(=S)N2NC(=O)c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C25H22N4O4S/c1-33-20-14-12-18(13-15-20)26-24(32)21-16-22(30)28(19-10-6-3-7-11-19)25(34)29(21)27-23(31)17-8-4-2-5-9-17/h2-15,21H,16H2,1H3,(H,26,32)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,26,32,25,27,31,33,24,28,30,34,5,7,4,8,13,23,6,29,3,12,14,21,10,17,9,20,16,19,15,22,11,2,18/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34cCOCCCCCCNCOCCCONCSNNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;d17;s12s17;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s16;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₄S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5682
Area:	689.367
Solvation:	-5.66598
Coulombic:	-67.9541

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.533
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.35
LogP (Chemaxon):	3.87

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