2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine

C85H88Cl2F4N22O9 — CID 160982414

About 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine

2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine (PubChem CID 160982414) has the molecular formula C85H88Cl2F4N22O9 and a molecular weight of 1708.68 g/mol. Its IUPAC name is 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine.

Molecular Properties

• Compound Name: 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine
• PubChem CID: 160982414
• Molecular Formula: C85H88Cl2F4N22O9
• Molecular Weight: 1708.68 g/mol
• Exact Mass: 1706.64
• IUPAC Name: 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine
• SMILES: CO.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Fc1cnc(Cl)nc1.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C28H27FN6O2.C14H12ClNO2.C14H14FN5O2.C14H16FN5.C10H13N3O2.C4H2ClFN2.CH4O/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-16-14(17-10-11)19-7-5-18(6-8-19)12-1-3-13(4-2-12)20(21)22;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;5-4-7-1-3(6)2-8-4;1-2/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8H2;1-4,9-10H,5-8,16H2;1-4,11H,5-8H2;1-2H;2H,1H3
• InChIKey: SZRNAWCXYFCKMN-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 360.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.68
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine?

The IUPAC name of 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine (CID 160982414) is 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine.

What is the SMILES notation for 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine?

The canonical SMILES for 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine is CO.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Cl)n1C.Cc1cc(-c2ccccc2)c(C(=O)C(=O)Nc2ccc(N3CCN(c4ncc(F)cn4)CC3)cc2)n1C.Fc1cnc(Cl)nc1.Nc1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCN(c3ncc(F)cn3)CC2)cc1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1.

What is the InChIKey of 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine?

The InChIKey is SZRNAWCXYFCKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2.C14H12ClNO2.C14H14FN5O2.C14H16FN5.C10H13N3O2.C4H2ClFN2.CH4O/c1-19-16-24(20-6-4-3-5-7-20)25(33(19)2)26(36)27(37)32-22-8-10-23(11-9-22)34-12-14-35(15-13-34)28-30-17-21(29)18-31-28;1-9-8-11(10-6-4-3-5-7-10)12(16(9)2)13(17)14(15)18;15-11-9-16-14(17-10-11)19-7-5-18(6-8-19)12-1-3-13(4-2-12)20(21)22;15-11-9-17-14(18-10-11)20-7-5-19(6-8-20)13-3-1-12(16)2-4-13;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;5-4-7-1-3(6)2-8-4;1-2/h3-11,16-18H,12-15H2,1-2H3,(H,32,37);3-8H,1-2H3;1-4,9-10H,5-8H2;1-4,9-10H,5-8,16H2;1-4,11H,5-8H2;1-2H;2H,1H3.

What are the key properties of 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine?

2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine has a molecular weight of 1708.68 g/mol, XLogP of 12.28, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-fluoropyrimidine;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxoacetamide;2-(1,5-dimethyl-3-phenylpyrrol-2-yl)-2-oxoacetyl chloride;5-fluoro-2-[4-(4-nitrophenyl)piperazin-1-yl]pyrimidine;4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]aniline;methanol;1-(4-nitrophenyl)piperazine is sourced from PubChem (CID 160982414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).