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Chemical ID: 5993826

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)Nc3ccccc3)C)C

Chemical ID:

5993826

Name [?]:

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

SMILES [?]:

CCOC(=O)C1=C(N(C(=S)NC1c2ccc(cc2)NC(=O)Nc3ccccc3)C)C

InChi [?]:

InChI=1/C22H24N4O3S/c1-4-29-20(27)18-14(2)26(3)22(30)25-19(18)15-10-12-17(13-11-15)24-21(28)23-16-8-6-5-7-9-16/h5-13,19H,4H2,1-3H3,(H,25,30)(H2,23,24,28)

InChi Info:

AuxInfo=1/1/N:1,30,29,2,26,25,27,24,28,14,18,15,17,7,13,23,16,6,12,4,20,9,22,19,11,8,5,21,3,10/E:(6,7)(8,9)(10,11)(12,13)/rA:30cCCOCOCCNCSNCCCCCCCNCONCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s8;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7874
Area:	629.722
Solvation:	-2.9557
Coulombic:	-74.1371

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.517
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	3.25
LogP (Chemaxon):	3.0

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

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

Chemical Mix	Source	External ID	Descriptor	Value