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Chemical ID: 4187931
Chemical ID:
4187931
Name [?]:
5-[(1-methylindol-2-yl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccccc1N2C(=O)C(=Cc3cc4ccccc4n3C)C(=O)NC2=O
InChi [?]:
InChI=1/C21H17N3O3/c1-13-7-3-5-9-17(13)24-20(26)16(19(25)22-21(24)27)12-15-11-14-8-4-6-10-18(14)23(15)2/h3-12H,1-2H3,(H,22,25,27)
InChi Info:
AuxInfo=1/1/N:1,22,4,17,5,18,3,16,6,19,14,12,2,15,13,11,7,20,23,9,26,25,21,8,24,10,27/rA:27nCCCCCCCNCOCCCCCCCCCCNCCONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s21;s11;d23;s23;s8s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39743 |
Area: | 525.299 |
Solvation: | -3.73503 |
Coulombic: | -53.4815 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 359.378 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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