Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline

C₄₅H₅₃ClF₂N₁₄O₁₀ — CID 157219329

About Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline

Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline (PubChem CID 157219329) has the molecular formula C₄₅H₅₃ClF₂N₁₄O₁₀ and a molecular weight of 1023.46 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline.

Molecular Properties

• Compound Name: Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline
• PubChem CID: 157219329
• Molecular Formula: C₄₅H₅₃ClF₂N₁₄O₁₀
• Molecular Weight: 1023.46 g/mol
• Exact Mass: 1022.37
• IUPAC Name: tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)nn1C(=O)OC(C)(C)C.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2F)n[nH]1.Cc1ccc([N+](=O)[O-])cc1N
• InChI: InChI=1S/C20H22FN7O4.C18H23ClFN5O4.C7H8N2O2/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5;1-10-8-12(23-25(10)16(27)29-18(5,6)7)24(15(26)28-17(2,3)4)13-11(20)9-21-14(19)22-13;1-5-2-3-6(9(10)11)4-7(5)8/h6-10H,1-5H3,(H,25,26)(H,22,23,24);8-9H,1-7H3;2-4H,8H2,1H3
• InChIKey: ASUIXVSKYOUWJQ-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 307.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.46
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline?

The IUPAC name of Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline (CID 157219329) is tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline.

What is the SMILES notation for Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline?

The canonical SMILES for Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline is Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Cl)ncc2F)nn1C(=O)OC(C)(C)C.Cc1cc(N(C(=O)OC(C)(C)C)c2nc(Nc3cc([N+](=O)[O-])ccc3C)ncc2F)n[nH]1.Cc1ccc([N+](=O)[O-])cc1N.

What is the InChIKey of Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline?

The InChIKey is ASUIXVSKYOUWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O4.C18H23ClFN5O4.C7H8N2O2/c1-11-6-7-13(28(30)31)9-15(11)23-18-22-10-14(21)17(24-18)27(16-8-12(2)25-26-16)19(29)32-20(3,4)5;1-10-8-12(23-25(10)16(27)29-18(5,6)7)24(15(26)28-17(2,3)4)13-11(20)9-21-14(19)22-13;1-5-2-3-6(9(10)11)4-7(5)8/h6-10H,1-5H3,(H,25,26)(H,22,23,24);8-9H,1-7H3;2-4H,8H2,1H3.

What are the key properties of Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline?

Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline has a molecular weight of 1023.46 g/mol, XLogP of 10.80, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl N-[5-fluoro-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate;2-methyl-5-nitroaniline is sourced from PubChem (CID 157219329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157219329 — identifiers, structure, computed properties (public domain)

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