ISDA: 9Z28

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0G

IUPAC Name: 4-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCC2)nc2c1CCC2

InChI: InChI=1S/C10H13N3/c1-3-8-7-11-10(12-9(8)4-1)13-5-2-6-13/h7H,1-6H2

InChI Key: SRDCNMGZJNFHOE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H17 N3

Molecular weight: 203.283

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-methyl-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
OpenEye OEToolkits	3.1.0.0	4-methyl-2-[(2~{S})-2-methylazetidin-1-yl]-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1nc(nc2CCCc21)N1CCC1C
InChI	InChI	1.06	InChI=1S/C12H17N3/c1-8-6-7-15(8)12-13-9(2)10-4-3-5-11(10)14-12/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKey	InChI	1.06	IUKLVJUZABBPPR-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCN1c2nc(C)c3CCCc3n2
SMILES	CACTVS	3.385	C[CH]1CCN1c2nc(C)c3CCCc3n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(nc(n1)N3CC[C@@H]3C)CCC2
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(nc(n1)N3CCC3C)CCC2