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Chemical ID: 5933428

CCCCN1C(=C(C(NC1=O)c2cccc(c2)NC(=O)Nc3ccccc3C)C(=O)OC(C)C)C

Chemical ID:

5933428

Name [?]:

isopropyl 1-butyl-6-methyl-4-[3-(o-tolylcarbamoylamino)phenyl]-2-oxo-3,4-dihydropyrimidine-5-carboxylate

SMILES [?]:

CCCCN1C(=C(C(NC1=O)c2cccc(c2)NC(=O)Nc3ccccc3C)C(=O)OC(C)C)C

InChi [?]:

InChI=1/C27H34N4O4/c1-6-7-15-31-19(5)23(25(32)35-17(2)3)24(30-27(31)34)20-12-10-13-21(16-20)28-26(33)29-22-14-9-8-11-18(22)4/h8-14,16-17,24H,6-7,15H2,1-5H3,(H,30,34)(H2,28,29,33)

InChi Info:

AuxInfo=1/1/N:1,33,34,28,35,2,3,25,24,14,26,13,15,23,4,17,32,27,6,12,16,22,7,8,29,19,10,18,21,9,5,30,20,11,31/E:(2,3)/rA:35cCCCCNCCCNCOCCCCCCNCONCCCCCCCCOOCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;s5s9;d10;s8;s12;d13;s14;d15;d12s16;s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s7;d29;s29;s31;s32;s32;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.6353
Area:	719.088
Solvation:	-3.34189
Coulombic:	-85.6141

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.583
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.97
LogP (Chemaxon):	3.71

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