ISDA: 6NNE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KUP

IUPAC Name: 5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cncnc2)cc1

InChI: InChI=1S/C11H10N2/c1-2-4-10(5-3-1)6-11-7-12-9-13-8-11/h1-5,7-9H,6H2

InChI Key: NPYPQKXJJZZSAX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N4 O2

Molecular weight: 260.292

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.6	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N
InChI	InChI	1.03	InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
InChIKey	InChI	1.03	LDBTVAXGKYIFHO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(Cc2cnc(N)nc2N)cc1OC
SMILES	CACTVS	3.385	COc1ccc(Cc2cnc(N)nc2N)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1OC)Cc2cnc(nc2N)N
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1OC)Cc2cnc(nc2N)N

Chemical Database Mapping