disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide

C52H42BBr3Cl3F6N15Na2O10Sn — CID 157340506

About disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide

disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide (PubChem CID 157340506) has the molecular formula C52H42BBr3Cl3F6N15Na2O10Sn and a molecular weight of 1672.56 g/mol. Its IUPAC name is disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide.

Molecular Properties

• Compound Name: disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide
• PubChem CID: 157340506
• Molecular Formula: C52H42BBr3Cl3F6N15Na2O10Sn
• Molecular Weight: 1672.56 g/mol
• Exact Mass: 1668.87
• IUPAC Name: disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide
• SMILES: BrB(Br)Br.Cc1ccc(N)cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(O)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1.Cl[Sn]Cl.O=C([O-])C(F)(F)Cl.[Na+].[Na+].[OH-]
• InChI: InChI=1S/C17H13F2N5O3.C17H15F2N5O.C16H13N5O3.C2HClF2O2.BBr3.2ClH.2Na.H2O.Sn/c1-10-2-3-12(24(25)26)7-15(10)23-17-21-5-4-14(22-17)11-6-13(9-20-8-11)27-16(18)19;1-10-2-3-12(20)7-15(10)24-17-22-5-4-14(23-17)11-6-13(9-21-8-11)25-16(18)19;1-10-2-3-12(21(23)24)7-15(10)20-16-18-5-4-14(19-16)11-6-13(22)9-17-8-11;3-2(4,5)1(6)7;2-1(3)4;;;;;;/h2-9,16H,1H3,(H,21,22,23);2-9,16H,20H2,1H3,(H,22,23,24);2-9,22H,1H3,(H,18,19,20);(H,6,7);;2*1H;;;1H2;/q;;;;;;;2*+1;;+2/p-4
• InChIKey: BGIJZAFSAGPQPT-UHFFFAOYSA-J
• XLogP: 7.63
• TPSA: 373.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.56
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide?

The IUPAC name of disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide (CID 157340506) is disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide.

What is the SMILES notation for disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide?

The canonical SMILES for disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide is BrB(Br)Br.Cc1ccc(N)cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(O)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(OC(F)F)c2)n1.Cl[Sn]Cl.O=C([O-])C(F)(F)Cl.[Na+].[Na+].[OH-].

What is the InChIKey of disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide?

The InChIKey is BGIJZAFSAGPQPT-UHFFFAOYSA-J. The full InChI is InChI=1S/C17H13F2N5O3.C17H15F2N5O.C16H13N5O3.C2HClF2O2.BBr3.2ClH.2Na.H2O.Sn/c1-10-2-3-12(24(25)26)7-15(10)23-17-21-5-4-14(22-17)11-6-13(9-20-8-11)27-16(18)19;1-10-2-3-12(20)7-15(10)24-17-22-5-4-14(23-17)11-6-13(9-21-8-11)25-16(18)19;1-10-2-3-12(21(23)24)7-15(10)20-16-18-5-4-14(19-16)11-6-13(22)9-17-8-11;3-2(4,5)1(6)7;2-1(3)4;;;;;;/h2-9,16H,1H3,(H,21,22,23);2-9,16H,20H2,1H3,(H,22,23,24);2-9,22H,1H3,(H,18,19,20);(H,6,7);;2*1H;;;1H2;/q;;;;;;;2*+1;;+2/p-4.

What are the key properties of disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide?

disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide has a molecular weight of 1672.56 g/mol, XLogP of 7.63, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-chloro-2,2-difluoroacetate;dichlorotin;4-[5-(difluoromethoxy)-3-pyridinyl]-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;3-N-[4-[5-(difluoromethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine;5-[2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]pyridin-3-ol;tribromoborane;hydroxide is sourced from PubChem (CID 157340506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).