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827031-05-0 | 4-Quinazolinamine, 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-
CAS No: 827031-05-0 Catalog No: AG004VXI MDL No:
Product Description
Catalog Number:
AG004VXI
Chemical Name:
4-Quinazolinamine, 2-(chloromethyl)-N-(4-methoxyphenyl)-N-methyl-
CAS Number:
827031-05-0
Molecular Formula:
C17H16ClN3O
Molecular Weight:
313.7814
IUPAC Name:
2-(chloromethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine
InChI:
InChI=1S/C17H16ClN3O/c1-21(12-7-9-13(22-2)10-8-12)17-14-5-3-4-6-15(14)19-16(11-18)20-17/h3-10H,11H2,1-2H3
InChI Key:
HADKEDUVFJBONA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)N(c1nc(CCl)nc2c1cccc2)C
Properties
Complexity:
349
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.098g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.785g/mol
Monoisotopic Mass:
313.098g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Discovery of N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine, a potent apoptosis inducer and efficacious anticancer agent with high blood brain barrier penetration. | Journal of medicinal chemistry 20090423 |
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