ISDA: 9SZY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JSM

IUPAC Name: ~{N}-(2-methylpropyl)pyrimidin-2-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncnc1

InChI: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

InChI Key: CZPWVGJYEJSRLH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H13 N3

Molecular weight: 151.209

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(2-methylpropyl)pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H13N3/c1-7(2)6-11-8-9-4-3-5-10-8/h3-5,7H,6H2,1-2H3,(H,9,10,11)
InChIKey	InChI	1.06	KXCWPZCIOOLNOU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CNc1ncccn1
SMILES	CACTVS	3.385	CC(C)CNc1ncccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)CNc1ncccn1
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CNc1ncccn1

Chemical Database Mapping

Database	Reference ID
PubChem	5134237
SureChEMBL	11922543