ISDA: 5SD6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HXV

IUPAC Name: 6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OCCCCOc2cncnc2)c(CCc2nnn[nH]2)c1

InChI: InChI=1S/C17H20N6O2/c1-2-6-16(14(5-1)7-8-17-20-22-23-21-17)25-10-4-3-9-24-15-11-18-13-19-12-15/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21,22,23)

InChI Key: RWOCKYJDIIJGDM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H26 N8 O2

Molecular weight: 398.462

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 3

Rotatable Bonds: 14

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]phenoxy}butoxy)pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.7	6-ethyl-5-[4-[2-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethyl]phenoxy]butoxy]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1nc(N)nc(N)c1OCCCCOc1ccccc1CCc1nnn[NH]1
InChI	InChI	1.03	InChI=1S/C19H26N8O2/c1-2-14-17(18(20)23-19(21)22-14)29-12-6-5-11-28-15-8-4-3-7-13(15)9-10-16-24-26-27-25-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H4,20,21,22,23)(H,24,25,26,27)
InChIKey	InChI	1.03	OUJSJGDTRMGLDA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCCOc2ccccc2CCc3[nH]nnn3
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCCOc2ccccc2CCc3[nH]nnn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH]nnn3
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH]nnn3

Chemical Database Mapping

Database	Reference ID
PubChem	162540413