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Chemical ID: 4564349
Chemical ID:
4564349
Name [?]:
2-(4-methoxyphenyl)-3-[3-(1-methylpyrrolidin-2-yl)-2-pyridyl]-quinazolin-4-one
SMILES [?]:
CN1CCCC1c2cccnc2n3c(=O)c4ccccc4nc3c5ccc(cc5)OC
InChi [?]:
InChI=1/C25H24N4O2/c1-28-16-6-10-22(28)20-8-5-15-26-24(20)29-23(17-11-13-18(31-2)14-12-17)27-21-9-4-3-7-19(21)25(29)30/h3-5,7-9,11-15,22H,6,10,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,18,19,9,4,17,8,20,5,25,29,26,28,10,3,24,27,16,7,21,6,23,12,14,11,22,2,13,15,30/E:(11,12)(13,14)/rA:31cCNCCCCCCCCNCNCOCCCCCCNCCCCCCCOC/rB:s1;s2;s3;s4;s2s5;s6;s7;d8;s9;d10;d7s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;s13d22;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.326 |
Area: | 573.706 |
Solvation: | -4.01664 |
Coulombic: | -41.6407 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.484 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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