Chemical ID: 5875324

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(C)C(=O)Nc4cccc(c4)F
Chemical ID:
5875324
Name [?]:
1-[1-[3-(3,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-methyl-urea
SMILES [?]:
CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)C)C)N(C)C(=O)Nc4cccc(c4)F
InChi [?]:
InChI=1/C27H27FN4O2/c1-5-24(31(4)27(34)29-20-10-8-9-19(28)16-20)25-30-23-12-7-6-11-22(23)26(33)32(25)21-14-13-17(2)18(3)15-21/h6-16,24H,5H2,1-4H3,(H,29,34)
InChi Info:
AuxInfo=1/1/N:1,22,21,24,2,9,8,30,31,29,10,7,17,16,20,33,18,19,32,28,15,11,6,3,4,12,25,34,27,5,23,14,13,26/rA:34cCCCCNCCCCCCCONCCCCCCCCNCCONCCCCCCF/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s3;s23;s23;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H27FN4O2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.764
Area:658.622
Solvation:-3.70158
Coulombic:-58.4194
Bond Count [?]
All:37
Single:25
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:458.527
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:5.08
LogP (Chemaxon):5.96

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Descriptor Annotations

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