Chemical ID: 7438564

CCOC(=O)C1=C(NC(=O)NC1c2ccc3c(c2)OCO3)CN4CCCCC4
Chemical ID:
7438564
Name [?]:
ethyl 4-benzo[1,3]dioxol-5-yl-2-oxo-6-(1-piperidylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=O)NC1c2ccc3c(c2)OCO3)CN4CCCCC4
InChi [?]:
InChI=1/C20H25N3O5/c1-2-26-19(24)17-14(11-23-8-4-3-5-9-23)21-20(25)22-18(17)13-6-7-15-16(10-13)28-12-27-15/h6-7,10,18H,2-5,8-9,11-12H2,1H3,(H2,21,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,14,15,24,28,18,22,20,13,7,16,17,6,12,4,9,8,11,23,5,10,3,21,19/E:(4,5)(8,9)/rA:28cCCOCOCCNCONCCCCCCCOCOCNCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s7;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H25N3O5
All Atoms:53
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:9.76771
Area:558.099
Solvation:-4.18477
Coulombic:-74.7736
Bond Count [?]
All:31
Single:25
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:387.43
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.48
LogP (Chemaxon):0.61

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Descriptor Annotations

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