ISDA: 9YSP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0C

IUPAC Name: 4-(4-chlorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc(N3CCNCC3)ncn2)cc1

InChI: InChI=1S/C14H16N4/c1-2-4-12(5-3-1)13-10-14(17-11-16-13)18-8-6-15-7-9-18/h1-5,10-11,15H,6-9H2

InChI Key: XVYYHYROWROJFA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 Cl N5 O S

Molecular weight: 389.902

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-(4-chlorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(methylsulfanyl)pyrimidine-5-carbonitrile
OpenEye OEToolkits	3.1.0.0	4-(4-chlorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanyl-pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCCN1CCN(CC1)c1nc(SC)nc(c2ccc(Cl)cc2)c1C#N
InChI	InChI	1.06	InChI=1S/C18H20ClN5OS/c1-26-18-21-16(13-2-4-14(19)5-3-13)15(12-20)17(22-18)24-8-6-23(7-9-24)10-11-25/h2-5,25H,6-11H2,1H3
InChIKey	InChI	1.06	UVSXTOAXDVXKRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CSc1nc(N2CCN(CCO)CC2)c(C#N)c(n1)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	CSc1nc(N2CCN(CCO)CC2)c(C#N)c(n1)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CSc1nc(c(c(n1)N2CCN(CC2)CCO)C#N)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CSc1nc(c(c(n1)N2CCN(CC2)CCO)C#N)c3ccc(cc3)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	20997601
ZINC	ZINC000019820590