Chemical ID: 4215377

CCOC(=O)C1=C(NC(=O)NC1c2ccc(c(c2)OC)OC)c3ccccc3
Chemical ID:
4215377
Name [?]:
ethyl 4-(3,4-dimethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
CCOC(=O)C1=C(NC(=O)NC1c2ccc(c(c2)OC)OC)c3ccccc3
InChi [?]:
InChI=1/C21H22N2O5/c1-4-28-20(24)17-18(13-8-6-5-7-9-13)22-21(25)23-19(17)14-10-11-15(26-2)16(12-14)27-3/h5-12,19H,4H2,1-3H3,(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,22,20,2,26,25,27,24,28,14,15,18,23,13,16,17,6,7,12,4,9,8,11,5,10,21,19,3/E:(6,7)(8,9)/rA:28cCCOCOCCNCONCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s6s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s7;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.23921
Area:573.186
Solvation:-6.09044
Coulombic:-68.9029
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:382.41
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.61
LogP (Chemaxon):1.49

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue