ISDA: 8CRH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VIL

IUPAC Name: 5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=NCN(c2ccccc2)CN1

InChI: InChI=1S/C9H11N3/c1-2-4-9(5-3-1)12-7-10-6-11-8-12/h1-6H,7-8H2,(H,10,11)

InChI Key: UOXOQOZBQYZUGX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H16 Cl N5

Molecular weight: 253.731

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-(4-chlorophenyl)-6,6-dimethyl-1,4-dihydro-1,3,5-triazine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H16ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6,10H,14H2,1-2H3,(H3,13,15,16)/t10-/m1/s1
InChIKey	InChI	1.06	NDMGACCSLHFEAQ-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)NC(=N[C@@H](N)N1c2ccc(Cl)cc2)N
SMILES	CACTVS	3.385	CC1(C)NC(=N[CH](N)N1c2ccc(Cl)cc2)N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(NC(=NC(N1c2ccc(cc2)Cl)N)N)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(NC(=NC(N1c2ccc(cc2)Cl)N)N)C