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Chemical ID: 5519945

CCCCOc1ccc(cc1OC)C2NC(=O)C(=C(N2c3ccc(cc3)OC)S)C#N

Chemical ID:

5519945

Name [?]:

2-(4-butoxy-3-methoxy-phenyl)-1-(4-methoxyphenyl)-4-oxo-6-sulfanyl-2,3-dihydropyrimidine-5-carbonitrile

SMILES [?]:

CCCCOc1ccc(cc1OC)C2NC(=O)C(=C(N2c3ccc(cc3)OC)S)C#N

InChi [?]:

InChI=1/C23H25N3O4S/c1-4-5-12-30-19-11-6-15(13-20(19)29-3)21-25-22(27)18(14-24)23(31)26(21)16-7-9-17(28-2)10-8-16/h6-11,13,21,31H,4-5,12H2,1-3H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,28,13,2,3,8,22,26,23,25,7,4,10,30,9,21,24,18,6,11,14,16,19,31,15,20,17,27,12,5,29/E:(7,8)(9,10)/rA:31cCCCCOCCCCCCOCCNCOCCNCCCCCCOCSCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;d16;s16;d18;s14s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s19;s18;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.15771
Area:	664.513
Solvation:	-7.45511
Coulombic:	-54.7199

Bond Count [?]

All:	33
Single:	24
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.528
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.56
LogP (Chemaxon):	4.57

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