2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid

C70H83ClF3N25O9 — CID 158859879

About 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid

2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 158859879) has the molecular formula C70H83ClF3N25O9 and a molecular weight of 1511.05 g/mol. Its IUPAC name is 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 158859879
• Molecular Formula: C70H83ClF3N25O9
• Molecular Weight: 1511.05 g/mol
• Exact Mass: 1509.64
• IUPAC Name: 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(N)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])cn3)cc2)CC1.Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.O=C(O)C(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1
• InChI: InChI=1S/C23H25N7O3.C15H18N6O2.C15H20N6.C11H17N3.C4H2ClN3O2.C2HF3O2/c1-16-3-6-20(30(32)33)13-21(16)22(31)26-18-14-24-23(25-15-18)27-17-4-7-19(8-5-17)29-11-9-28(2)10-12-29;1-19-6-8-20(9-7-19)13-4-2-12(3-5-13)18-15-16-10-14(11-17-15)21(22)23;1-20-6-8-21(9-7-20)14-4-2-13(3-5-14)19-15-17-10-12(16)11-18-15;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;5-4-6-1-3(2-7-4)8(9)10;3-2(4,5)1(6)7/h3-8,13-15H,9-12H2,1-2H3,(H,26,31)(H,24,25,27);2-5,10-11H,6-9H2,1H3,(H,16,17,18);2-5,10-11H,6-9,16H2,1H3,(H,17,18,19);2-5H,6-9,12H2,1H3;1-2H;(H,6,7)
• InChIKey: PQGCEQMVMTVMPO-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 412.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1511.05
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid (CID 158859879) is 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(N)cn3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])cn3)cc2)CC1.Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1.O=C(O)C(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1.

What is the InChIKey of 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is PQGCEQMVMTVMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3.C15H18N6O2.C15H20N6.C11H17N3.C4H2ClN3O2.C2HF3O2/c1-16-3-6-20(30(32)33)13-21(16)22(31)26-18-14-24-23(25-15-18)27-17-4-7-19(8-5-17)29-11-9-28(2)10-12-29;1-19-6-8-20(9-7-19)13-4-2-12(3-5-13)18-15-16-10-14(11-17-15)21(22)23;1-20-6-8-21(9-7-20)14-4-2-13(3-5-14)19-15-17-10-12(16)11-18-15;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;5-4-6-1-3(2-7-4)8(9)10;3-2(4,5)1(6)7/h3-8,13-15H,9-12H2,1-2H3,(H,26,31)(H,24,25,27);2-5,10-11H,6-9H2,1H3,(H,16,17,18);2-5,10-11H,6-9,16H2,1H3,(H,17,18,19);2-5H,6-9,12H2,1H3;1-2H;(H,6,7).

What are the key properties of 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid?

2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 1511.05 g/mol, XLogP of 9.57, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-nitropyrimidine;2-methyl-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-5-nitrobenzamide;4-(4-methylpiperazin-1-yl)aniline;N-[4-(4-methylpiperazin-1-yl)phenyl]-5-nitropyrimidin-2-amine;2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158859879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).