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Chemical ID: 5901488
Chemical ID:
5901488
Name [?]:
1-[1-(7-chloro-3-methyl-4-oxo-quinazolin-2-yl)ethyl]-3-(2-fluorophenyl)-urea
SMILES [?]:
CC(c1nc2cc(ccc2c(=O)n1C)Cl)NC(=O)Nc3ccccc3F
InChi [?]:
InChI=1/C18H16ClFN4O2/c1-10(21-18(26)23-14-6-4-3-5-13(14)20)16-22-15-9-11(19)7-8-12(15)17(25)24(16)2/h3-10H,1-2H3,(H2,21,23,26)
InChi Info:
AuxInfo=1/1/N:1,14,23,22,24,21,8,9,6,2,7,10,25,20,5,3,11,17,15,26,16,4,19,13,12,18/rA:26cCCCNCCCCCCCONCClNCONCCCCCCF/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s7;s2;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClFN4O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0719 |
Area: | 565.475 |
Solvation: | -3.065 |
Coulombic: | -62.5178 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.797 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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