ISDA: 13LZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DHL

IUPAC Name: N-ethyl[1]benzofuro[3,2-d]pyrimidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)oc1cncnc12

InChI: InChI=1S/C10H6N2O/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6H

InChI Key: ITOKSWHFPQBNSE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H11 N3 O

Molecular weight: 213.235

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-ethyl[1]benzofuro[3,2-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCNc1ncnc2c3ccccc3oc21
InChI	InChI	1.06	InChI=1S/C12H11N3O/c1-2-13-12-11-10(14-7-15-12)8-5-3-4-6-9(8)16-11/h3-7H,2H2,1H3,(H,13,14,15)
InChIKey	InChI	1.06	QVSDVCJMRMYMQE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNc1ncnc2c1oc3ccccc23
SMILES	CACTVS	3.385	CCNc1ncnc2c1oc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCNc1c2c(c3ccccc3o2)ncn1
SMILES	OpenEye OEToolkits	3.1.0.0	CCNc1c2c(c3ccccc3o2)ncn1

Chemical Database Mapping

Database	Reference ID
PubChem	2877580
ZINC	ZINC000004476206