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Chemical ID: 5765693
Chemical ID:
5765693
Name [?]:
p-tolylmethyl 4-(2-isopropoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILES [?]:
Cc1ccc(cc1)COC(=O)C2=C(NC(=O)NC2c3ccccc3OC(C)C)C
InChi [?]:
InChI=1/C23H26N2O4/c1-14(2)29-19-8-6-5-7-18(19)21-20(16(4)24-23(27)25-21)22(26)28-13-17-11-9-15(3)10-12-17/h5-12,14,21H,13H2,1-4H3,(H2,24,25,27)
InChi Info:
AuxInfo=1/1/N:27,28,1,29,21,22,20,23,3,7,4,6,8,26,2,13,5,19,24,12,18,10,15,14,17,11,16,9,25/E:(1,2)(9,10)(11,12)/rA:29cCCCCCCCCOCOCCNCONCCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;d12;s13;s14;d15;s15;s12s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;s26;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3873 |
Area: | 595.539 |
Solvation: | -3.50114 |
Coulombic: | -63.498 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.86 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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