ISDA: 7CEK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: FW9

IUPAC Name: N4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1

InChI: InChI=1S/C18H15N3O2/c1-2-4-14(5-3-1)15-9-18(21-11-20-15)19-10-13-6-7-16-17(8-13)23-12-22-16/h1-9,11H,10,12H2,(H,19,20,21)

InChI Key: XWDPSLJXRJVBLY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 N4 O3

Molecular weight: 350.371

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}4-(1,3-benzodioxol-5-ylmethyl)-6-(3-methoxyphenyl)pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H18N4O3/c1-24-14-4-2-3-13(8-14)15-9-18(23-19(20)22-15)21-10-12-5-6-16-17(7-12)26-11-25-16/h2-9H,10-11H2,1H3,(H3,20,21,22,23)
InChIKey	InChI	1.03	FABQUVYDAXWUQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2
SMILES	CACTVS	3.385	COc1cccc(c1)c2cc(NCc3ccc4OCOc4c3)nc(N)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OCO4
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1)c2cc(nc(n2)N)NCc3ccc4c(c3)OCO4

Chemical Database Mapping