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Chemical ID: 5933314

CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)C3C(=C(N(C(=O)N3)CCCC)C)C(=O)OCC

Chemical ID:

5933314

Name [?]:

ethyl 1-butyl-6-methyl-2-oxo-4-[4-(4-pentylbenzoyl)aminophenyl]-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)C3C(=C(N(C(=O)N3)CCCC)C)C(=O)OCC

InChi [?]:

InChI=1/C30H39N3O4/c1-5-8-10-11-22-12-14-24(15-13-22)28(34)31-25-18-16-23(17-19-25)27-26(29(35)37-7-3)21(4)33(20-9-6-2)30(36)32-27/h12-19,27H,5-11,20H2,1-4H3,(H,31,34)(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,31,37,32,2,30,36,3,29,4,5,7,11,8,10,17,19,16,20,28,23,6,18,9,15,22,21,12,33,25,14,27,24,13,34,26,35/E:(12,13)(14,15)(16,17)(18,19)/rA:37cCCCCCCCCCCCCONCCCCCCCCCNCONCCCCCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s23;s24;d25;s21s25;s24;s28;s29;s30;s23;s22;d33;s33;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₉N₃O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	16.729
Area:	801.519
Solvation:	-3.30901
Coulombic:	-74.3506

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	505.648
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.41
LogP (Chemaxon):	5.13

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