4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid

C43H54ClN11O12 — CID 159371593

About 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid

4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid (PubChem CID 159371593) has the molecular formula C43H54ClN11O12 and a molecular weight of 952.42 g/mol. Its IUPAC name is 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid
• PubChem CID: 159371593
• Molecular Formula: C43H54ClN11O12
• Molecular Weight: 952.42 g/mol
• Exact Mass: 951.36
• IUPAC Name: 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid
• SMILES: Cc1cnc(Cc2ccc(C(=O)O)cc2[N+](=O)[O-])nc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1cnc(Cl)nc1N1CCN(C(=O)OC(C)(C)C)CC1.Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H27N5O6.C14H21ClN4O2.C7H6N2O4/c1-14-13-23-18(12-15-5-6-16(20(28)29)11-17(15)27(31)32)24-19(14)25-7-9-26(10-8-25)21(30)33-22(2,3)4;1-10-9-16-12(15)17-11(10)18-5-7-19(8-6-18)13(20)21-14(2,3)4;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h5-6,11,13H,7-10,12H2,1-4H3,(H,28,29);9H,5-8H2,1-4H3;1-3H,8H2,(H,10,11)
• InChIKey: LJUUXXWRKGWTFL-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 304.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.42
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid?

The IUPAC name of 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid (CID 159371593) is 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid.

What is the SMILES notation for 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid?

The canonical SMILES for 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid is Cc1cnc(Cc2ccc(C(=O)O)cc2[N+](=O)[O-])nc1N1CCN(C(=O)OC(C)(C)C)CC1.Cc1cnc(Cl)nc1N1CCN(C(=O)OC(C)(C)C)CC1.Nc1ccc(C(=O)O)cc1[N+](=O)[O-].

What is the InChIKey of 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid?

The InChIKey is LJUUXXWRKGWTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6.C14H21ClN4O2.C7H6N2O4/c1-14-13-23-18(12-15-5-6-16(20(28)29)11-17(15)27(31)32)24-19(14)25-7-9-26(10-8-25)21(30)33-22(2,3)4;1-10-9-16-12(15)17-11(10)18-5-7-19(8-6-18)13(20)21-14(2,3)4;8-5-2-1-4(7(10)11)3-6(5)9(12)13/h5-6,11,13H,7-10,12H2,1-4H3,(H,28,29);9H,5-8H2,1-4H3;1-3H,8H2,(H,10,11).

What are the key properties of 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid?

4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid has a molecular weight of 952.42 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-nitrobenzoic acid;tert-butyl 4-(2-chloro-5-methylpyrimidin-4-yl)piperazine-1-carboxylate;4-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-2-yl]methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 159371593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).