[Synonyms]
Thymitaq
Nolatrexed
Nolatrexed dihydrochloride
AG 337
AG-337
LS-186985
2-Amino-6-methyl-5-(4-pyridinylthio)-4(1H)-quinazolinone dihydrochloride
4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride
3,4-Dihydro-2-amino-6-methyl-4-oxo-5-(4-pyridylthio)quinazoline dihydrochloride
152946-68-4
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-1H-quinazolin-4-one
dihydrochloride
Canonical SMILES: CC1=C(C2=C(C=C1)NC(=NC2=O)N)SC3=CC=NC=C3.Cl.Cl
InChI: InChI=1/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-
6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H/f/h17H,15H2;;
Thymitaq
Nolatrexed
Nolatrexed dihydrochloride
AG 337
AG-337
LS-186985
2-Amino-6-methyl-5-(4-pyridinylthio)-4(1H)-quinazolinone dihydrochloride
4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)-, dihydrochloride
3,4-Dihydro-2-amino-6-methyl-4-oxo-5-(4-pyridylthio)quinazoline dihydrochloride
152946-68-4
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 357.25816 [g/mol] |
| Molecular Formula | C14H14Cl2N4OS |
| H-Bond Donor | 4 |
| H-Bond Acceptor | 4 |
| Rotatable Bond Count | 2 |
| Tautomer Count | 6 |
| Exact Mass | 356.026537 |
| MonoIsotopic Mass | 356.026537 |
| Topological Polar Surface Area | 80.4 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 408 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 3 |
[ Descriptors Computed from Structure]
IUPAC Name: 2-amino-6-methyl-5-pyridin-4-ylsulfanyl-1H-quinazolin-4-one
dihydrochloride
Canonical SMILES: CC1=C(C2=C(C=C1)NC(=NC2=O)N)SC3=CC=NC=C3.Cl.Cl
InChI: InChI=1/C14H12N4OS.2ClH/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-
6-16-7-5-9;;/h2-7H,1H3,(H3,15,17,18,19);2*1H/f/h17H,15H2;;
