ISDA: 12TA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DC1

IUPAC Name: 5-methyl-6-[4-(3,4,5-trichlorophenyl)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: C16 H15 Cl3 N4 O3

Molecular weight: 417.674

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 26

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(C=1NC(=O)NC(=O)C=1C)N1CCN(CC1)c1cc(Cl)c(Cl)c(Cl)c1
InChI	InChI	1.06	InChI=1S/C16H15Cl3N4O3/c1-8-13(20-16(26)21-14(8)24)15(25)23-4-2-22(3-5-23)9-6-10(17)12(19)11(18)7-9/h6-7H,2-5H2,1H3,(H2,20,21,24,26)
InChIKey	InChI	1.06	IWWWIHTYOGEXPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)c(Cl)c3
SMILES	CACTVS	3.385	CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(Cl)c(Cl)c(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(c(c(c3)Cl)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC1=C(NC(=O)NC1=O)C(=O)N2CCN(CC2)c3cc(c(c(c3)Cl)Cl)Cl