Chemical ID: 5933176

CCCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=O)N2)C)C)C(=O)OC(C)C
Chemical ID:
5933176
Name [?]:
isopropyl 1,6-dimethyl-2-oxo-4-(4-pentanoylaminophenyl)-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCCCC(=O)Nc1ccc(cc1)C2C(=C(N(C(=O)N2)C)C)C(=O)OC(C)C
InChi [?]:
InChI=1/C21H29N3O4/c1-6-7-8-17(25)22-16-11-9-15(10-12-16)19-18(20(26)28-13(2)3)14(4)24(5)21(27)23-19/h9-13,19H,6-8H2,1-5H3,(H,22,25)(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,22,21,2,3,4,10,12,9,13,26,16,11,8,5,15,14,23,18,7,20,17,6,24,19,25/E:(2,3)(9,10)(11,12)/rA:28cCCCCCONCCCCCCCCCNCONCCCOOCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;s17;d18;s14s18;s17;s16;s15;d23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H29N3O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.9128
Area:610.534
Solvation:-3.3506
Coulombic:-69.8962
Bond Count [?]
All:29
Single:22
Double:7
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:387.473
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.58
LogP (Chemaxon):1.97

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Descriptor Annotations

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