ISDA: 6T1L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M7N

IUPAC Name: ~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)N1CCN(c2ncccn2)CC1

InChI: InChI=1S/C16H19N5O/c22-16(19-13-14-5-2-1-3-6-14)21-11-9-20(10-12-21)15-17-7-4-8-18-15/h1-8H,9-13H2,(H,19,22)

InChI Key: ZIXTXJXTSAJJFA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H30 N6 O

Molecular weight: 382.503

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[4-(diethylaminomethyl)phenyl]methyl]-4-pyrimidin-2-yl-piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H30N6O/c1-3-25(4-2)17-19-8-6-18(7-9-19)16-24-21(28)27-14-12-26(13-15-27)20-22-10-5-11-23-20/h5-11H,3-4,12-17H2,1-2H3,(H,24,28)
InChIKey	InChI	1.03	BZUHDDVBSAICQG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1
SMILES	CACTVS	3.385	CCN(CC)Cc1ccc(CNC(=O)N2CCN(CC2)c3ncccn3)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncccn3
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)Cc1ccc(cc1)CNC(=O)N2CCN(CC2)c3ncccn3

Chemical Database Mapping

Database	Reference ID
PubChem	17495098
ZINC	ZINC000009874905