tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline

C52H67ClN14O12 — CID 157400609

About tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline

tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline (PubChem CID 157400609) has the molecular formula C52H67ClN14O12 and a molecular weight of 1115.65 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline
• PubChem CID: 157400609
• Molecular Formula: C52H67ClN14O12
• Molecular Weight: 1115.65 g/mol
• Exact Mass: 1114.48
• IUPAC Name: tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline
• SMILES: Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1cnc(Cl)nc1N(C(=O)OC(C)(C)C)c1cc(C)n(C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H33N7O6.C19H26ClN5O4.C7H8N2O2/c1-15-10-11-18(33(36)37)13-19(15)28-22-27-14-16(2)21(29-22)31(23(34)38-25(4,5)6)20-12-17(3)32(30-20)24(35)39-26(7,8)9;1-11-10-21-15(20)22-14(11)24(16(26)28-18(3,4)5)13-9-12(2)25(23-13)17(27)29-19(6,7)8;1-5-2-3-6(9(10)11)4-7(5)8/h10-14H,1-9H3,(H,27,28,29);9-10H,1-8H3;2-4H,8H2,1H3
• InChIKey: BNCNWYAAOVTDGX-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 323.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.65
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline?

The IUPAC name of tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline (CID 157400609) is tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline.

What is the SMILES notation for tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline?

The canonical SMILES for tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1N.Cc1ccc([N+](=O)[O-])cc1Nc1ncc(C)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.Cc1cnc(Cl)nc1N(C(=O)OC(C)(C)C)c1cc(C)n(C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline?

The InChIKey is BNCNWYAAOVTDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O6.C19H26ClN5O4.C7H8N2O2/c1-15-10-11-18(33(36)37)13-19(15)28-22-27-14-16(2)21(29-22)31(23(34)38-25(4,5)6)20-12-17(3)32(30-20)24(35)39-26(7,8)9;1-11-10-21-15(20)22-14(11)24(16(26)28-18(3,4)5)13-9-12(2)25(23-13)17(27)29-19(6,7)8;1-5-2-3-6(9(10)11)4-7(5)8/h10-14H,1-9H3,(H,27,28,29);9-10H,1-8H3;2-4H,8H2,1H3.

What are the key properties of tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline?

tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline has a molecular weight of 1115.65 g/mol, XLogP of 12.39, 8 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-chloro-5-methylpyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[5-methyl-2-(2-methyl-5-nitroanilino)pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazole-1-carboxylate;2-methyl-5-nitroaniline is sourced from PubChem (CID 157400609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).