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Chemical ID: 5933325

CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)c3ccccc3)C(=O)OC)C

Chemical ID:

5933325

Name [?]:

methyl 4-(4-benzamidophenyl)-1-butyl-6-methyl-2-oxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCCCN1C(=C(C(NC1=O)c2ccc(cc2)NC(=O)c3ccccc3)C(=O)OC)C

InChi [?]:

InChI=1/C24H27N3O4/c1-4-5-15-27-16(2)20(23(29)31-3)21(26-24(27)30)17-11-13-19(14-12-17)25-22(28)18-9-7-6-8-10-18/h6-14,21H,4-5,15H2,1-3H3,(H,25,28)(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,31,30,2,3,24,23,25,22,26,13,17,14,16,4,6,12,21,15,7,8,19,27,10,18,9,5,20,28,11,29/E:(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCNCCCNCOCCCCCCNCOCCCCCCCOOCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s7;d27;s27;s29;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8596
Area:	653.445
Solvation:	-3.47653
Coulombic:	-72.8631

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	421.489
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.38
LogP (Chemaxon):	2.73

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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