(2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine

C87H93Cl3F3N25O11 — CID 159081092

About (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine

(2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine (PubChem CID 159081092) has the molecular formula C87H93Cl3F3N25O11 and a molecular weight of 1828.22 g/mol. Its IUPAC name is (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine.

Molecular Properties

• Compound Name: (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine
• PubChem CID: 159081092
• Molecular Formula: C87H93Cl3F3N25O11
• Molecular Weight: 1828.22 g/mol
• Exact Mass: 1825.65
• IUPAC Name: (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine
• SMILES: C.CCO.Cc1ccc(-c2ccc3nn[nH]c(=O)c3c2)cc1.Cc1ccc(-c2ccc3nnn(CC(=O)N4CCN(c5ncccn5)CC4)c(=O)c3c2)cc1.O=C(CCl)N1CCN(c2ncccn2)CC1.O=C(CCl)OC(=O)CCl.O=C(Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1.c1cnc(N2CCNCC2)nc1
• InChI: InChI=1S/C24H20F3N7O3.C24H23N7O2.C14H11N3O.C10H13ClN4O.C8H12N4.C4H4Cl2O3.C2H6O.CH4/c25-24(26,27)37-18-5-2-16(3-6-18)17-4-7-20-19(14-17)22(36)34(31-30-20)15-21(35)32-10-12-33(13-11-32)23-28-8-1-9-29-23;1-17-3-5-18(6-4-17)19-7-8-21-20(15-19)23(33)31(28-27-21)16-22(32)29-11-13-30(14-12-29)24-25-9-2-10-26-24;1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)14(18)16-17-15-13;11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10;1-2-10-8(11-3-1)12-6-4-9-5-7-12;5-1-3(7)9-4(8)2-6;1-2-3;/h1-9,14H,10-13,15H2;2-10,15H,11-14,16H2,1H3;2-8H,1H3,(H,15,16,18);1-3H,4-8H2;1-3,9H,4-7H2;1-2H2;3H,2H2,1H3;1H4
• InChIKey: KAWBBABDQVQBHQ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 416.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.22
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine?

The IUPAC name of (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine (CID 159081092) is (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine.

What is the SMILES notation for (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine?

The canonical SMILES for (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine is C.CCO.Cc1ccc(-c2ccc3nn[nH]c(=O)c3c2)cc1.Cc1ccc(-c2ccc3nnn(CC(=O)N4CCN(c5ncccn5)CC4)c(=O)c3c2)cc1.O=C(CCl)N1CCN(c2ncccn2)CC1.O=C(CCl)OC(=O)CCl.O=C(Cn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O)N1CCN(c2ncccn2)CC1.c1cnc(N2CCNCC2)nc1.

What is the InChIKey of (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine?

The InChIKey is KAWBBABDQVQBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3.C24H23N7O2.C14H11N3O.C10H13ClN4O.C8H12N4.C4H4Cl2O3.C2H6O.CH4/c25-24(26,27)37-18-5-2-16(3-6-18)17-4-7-20-19(14-17)22(36)34(31-30-20)15-21(35)32-10-12-33(13-11-32)23-28-8-1-9-29-23;1-17-3-5-18(6-4-17)19-7-8-21-20(15-19)23(33)31(28-27-21)16-22(32)29-11-13-30(14-12-29)24-25-9-2-10-26-24;1-9-2-4-10(5-3-9)11-6-7-13-12(8-11)14(18)16-17-15-13;11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10;1-2-10-8(11-3-1)12-6-4-9-5-7-12;5-1-3(7)9-4(8)2-6;1-2-3;/h1-9,14H,10-13,15H2;2-10,15H,11-14,16H2,1H3;2-8H,1H3,(H,15,16,18);1-3H,4-8H2;1-3,9H,4-7H2;1-2H2;3H,2H2,1H3;1H4.

What are the key properties of (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine?

(2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine has a molecular weight of 1828.22 g/mol, XLogP of 8.11, 15 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine is sourced from PubChem (CID 159081092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).