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Chemical ID: 5993963

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)Nc3c(cccc3C(C)C)C(C)C)C(=O)OC

Chemical ID:

5993963

Name [?]:

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

SMILES [?]:

CC1=C(C(NC(=S)N1C)c2ccc(cc2)NC(=O)Nc3c(cccc3C(C)C)C(C)C)C(=O)OC

InChi [?]:

InChI=1/C27H34N4O3S/c1-15(2)20-9-8-10-21(16(3)4)24(20)29-26(33)28-19-13-11-18(12-14-19)23-22(25(32)34-7)17(5)31(6)27(35)30-23/h8-16,23H,1-7H3,(H,30,35)(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:27,28,30,31,1,9,35,23,24,22,11,15,12,14,26,29,2,10,13,25,21,3,4,20,32,17,6,16,19,5,8,33,18,34,7/E:(1,2,3,4)(9,10)(11,12)(13,14)(15,16)(20,21)/rA:35cCCCCNCSNCCCCCCCNCONCCCCCCCCCCCCCOOC/rB:s1;d2;s3;s4;s5;d6;s2s6;s8;s4;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s26;s21;s29;s29;s3;d32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	15.1082
Area:	729.053
Solvation:	-3.11818
Coulombic:	-74.7875

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.65
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	5.22
LogP (Chemaxon):	3.75

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