ISDA: 13CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFA

IUPAC Name: 6-[4-(4,5-dichloro-2-nitrophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCN(c2ccccc2)CC1

InChI: InChI=1S/C15H16N4O3/c20-13-10-12(16-15(22)17-13)14(21)19-8-6-18(7-9-19)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,16,17,20,22)

InChI Key: VJMJCZHYCQEGBM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H13 Cl2 N5 O5

Molecular weight: 414.200

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-[4-(4,5-dichloro-2-nitrophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits	3.1.0.0	6-[4-[4,5-bis(chloranyl)-2-nitro-phenyl]piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)cc1N(=O)=O
InChI	InChI	1.06	InChI=1S/C15H13Cl2N5O5/c16-8-5-11(12(22(26)27)6-9(8)17)20-1-3-21(4-2-20)14(24)10-7-13(23)19-15(25)18-10/h5-7H,1-4H2,(H2,18,19,23,25)
InChIKey	InChI	1.06	IKRQNTCNHMFQRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)c(cc1Cl)[N](=O)=O
SMILES	CACTVS	3.385	Clc1cc(N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)c(cc1Cl)[N](=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c(cc(c1Cl)Cl)N(=O)=O)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(cc(c1Cl)Cl)N(=O)=O)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3