ISDA: 6BJ7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DU7

IUPAC Name: 4-chloro-6-methylpyrimidin-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: C5 H6 Cl N3

Molecular weight: 143.574

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-chloro-6-methylpyrimidin-2-amine
OpenEye OEToolkits	2.0.6	4-chloranyl-6-methyl-pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(N)nc(Cl)cc(n1)C
InChI	InChI	1.03	InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)
InChIKey	InChI	1.03	NPTGVVKPLWFPPX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Cl)nc(N)n1
SMILES	CACTVS	3.385	Cc1cc(Cl)nc(N)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(n1)N)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(n1)N)Cl

Chemical Database Mapping