ISDA: 6GJG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: F1T

IUPAC Name: 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ncnc3oncc23)cc1

InChI: InChI=1S/C11H8N4O/c1-2-4-8(5-3-1)15-10-9-6-14-16-11(9)13-7-12-10/h1-7H,(H,12,13,15)

InChI Key: LMMBPYNJINUMSP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H11 F3 N4 O

Molecular weight: 308.259

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H11F3N4O/c1-7-11-12(18-8(2)19-13(11)22-21-7)20-10-5-3-9(4-6-10)14(15,16)17/h3-6H,1-2H3,(H,18,19,20)
InChIKey	InChI	1.03	DICIXXZXANPVKT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1
SMILES	CACTVS	3.385	Cc1nc(Nc2ccc(cc2)C(F)(F)F)c3c(C)noc3n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c2c(nc(nc2on1)C)Nc3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1c2c(nc(nc2on1)C)Nc3ccc(cc3)C(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	134814265