ISDA: 5HUI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 65N

IUPAC Name: N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccc3ncncc3n2)cc1

InChI: InChI=1S/C13H10N4/c1-2-4-10(5-3-1)16-13-7-6-11-12(17-13)8-14-9-15-11/h1-9H,(H,16,17)

InChI Key: YZRCEQKHZDDJQC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 F3 N6 O

Molecular weight: 350.299

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~6~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine
OpenEye OEToolkits	2.0.4	~{N}6-methyl-~{N}6-[4-(trifluoromethyloxy)phenyl]pyrido[3,2-d]pyrimidine-2,4,6-triamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c13nc(nc(c1nc(N(c2ccc(OC(F)(F)F)cc2)C)cc3)N)N
InChI	InChI	1.03	InChI=1S/C15H13F3N6O/c1-24(8-2-4-9(5-3-8)25-15(16,17)18)11-7-6-10-12(22-11)13(19)23-14(20)21-10/h2-7H,1H3,(H4,19,20,21,23)
InChIKey	InChI	1.03	JEGBSKQTMYWCPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2
SMILES	CACTVS	3.385	CN(c1ccc(OC(F)(F)F)cc1)c2ccc3nc(N)nc(N)c3n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN(c1ccc(cc1)OC(F)(F)F)c2ccc3c(n2)c(nc(n3)N)N
SMILES	OpenEye OEToolkits	2.0.4	CN(c1ccc(cc1)OC(F)(F)F)c2ccc3c(n2)c(nc(n3)N)N

Chemical Database Mapping

Database	Reference ID
PubChem	124080840
ZINC	ZINC000584905242