ISDA: 15DK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWE

IUPAC Name: (5S)-1-[(5-iodopyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCN1Nc1ccncn1

InChI: InChI=1S/C8H10N4O/c13-8-2-1-5-12(8)11-7-3-4-9-6-10-7/h3-4,6H,1-2,5H2,(H,9,10,11)

InChI Key: HWAZKLQVIDVPED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H11 I N4 O

Molecular weight: 318.114

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(5S)-1-[(5-iodopyrimidin-4-yl)amino]-5-methylpyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(5-iodanylpyrimidin-4-yl)amino]-5-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Ic1cncnc1NN1C(=O)CCC1C
InChI	InChI	1.06	InChI=1S/C9H11IN4O/c1-6-2-3-8(15)14(6)13-9-7(10)4-11-5-12-9/h4-6H,2-3H2,1H3,(H,11,12,13)/t6-/m0/s1
InChIKey	InChI	1.06	HMCLOCYRIYNWGP-LURJTMIESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC(=O)N1Nc2ncncc2I
SMILES	CACTVS	3.385	C[CH]1CCC(=O)N1Nc2ncncc2I
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H]1CCC(=O)N1Nc2c(cncn2)I
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CCC(=O)N1Nc2c(cncn2)I