ISDA: 2UUE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: MTZ

IUPAC Name: 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=N/C(=N/c2ccc(N3CCOCC3)cc2)N=C(c2cncs2)C1

InChI: InChI=1S/C17H17N5OS/c1-3-14(22-7-9-23-10-8-22)4-2-13(1)20-17-19-6-5-15(21-17)16-11-18-12-24-16/h1-4,6,11-12H,5,7-10H2/b20-17+

InChI Key: LCSACJBKRYDYFZ-LVZFUZTISA-N

Physiochemical Descriptor:

Formula: C18 H20 N6 O S

Molecular weight: 368.456

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	4-methyl-5-{(2Z)-2-[(4-morpholin-4-ylphenyl)imino]-2,5-dihydropyrimidin-4-yl}-1,3-thiazol-2-amine
OpenEye OEToolkits	1.5.0	4-methyl-5-[2-(4-morpholin-4-ylphenyl)imino-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N\2=C(c1sc(nc1C)N)CC=NC/2=N\c4ccc(N3CCOCC3)cc4
SMILES_CANONICAL	CACTVS	3.341	Cc1nc(N)sc1C2=NC(N=CC2)=Nc3ccc(cc3)N4CCOCC4
SMILES	CACTVS	3.341	Cc1nc(N)sc1C2=NC(N=CC2)=Nc3ccc(cc3)N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)N)C2=NC(=Nc3ccc(cc3)N4CCOCC4)N=CC2
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(sc(n1)N)C2=NC(=Nc3ccc(cc3)N4CCOCC4)N=CC2
InChI	InChI	1.03	InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18-
InChIKey	InChI	1.03	RPSZSAKYXPWBRR-PYCFMQQDSA-N

Chemical Database Mapping

Database	Reference ID
DrugBank	DB08219
ZINC	ZINC000103550310