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Chemical ID: 5994188

CCOc1ccccc1NC(=O)Nc2cccc(c2)C3C(=C(N(C(=S)N3)C)C)C(=O)OCCOC

Chemical ID:

5994188

Name [?]:

2-methoxyethyl 4-[3-[(2-ethoxyphenyl)carbamoylamino]phenyl]-1,6-dimethyl-2-thioxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCOc1ccccc1NC(=O)Nc2cccc(c2)C3C(=C(N(C(=S)N3)C)C)C(=O)OCCOC

InChi [?]:

InChI=1/C25H30N4O5S/c1-5-33-20-12-7-6-11-19(20)27-24(31)26-18-10-8-9-17(15-18)22-21(23(30)34-14-13-32-4)16(2)29(3)25(35)28-22/h6-12,15,22H,5,13-14H2,1-4H3,(H,28,35)(H2,26,27,31)

InChi Info:

AuxInfo=1/1/N:1,28,27,35,2,7,6,16,17,15,8,5,33,32,19,22,18,14,9,4,21,20,29,11,24,13,10,26,23,30,12,34,3,31,25/rA:35cCCOCCCCCCNCONCCCCCCCCCNCSNCCCOOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;d21;s22;s23;d24;s20s24;s23;s22;s21;d29;s29;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₅S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.6109
Area:	727.789
Solvation:	-5.58379
Coulombic:	-89.0652

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.596
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	2.98
LogP (Chemaxon):	2.59

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value