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Chemical ID: 4215377
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
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Experimental Annotations
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Descriptor Annotations
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