tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine

C47H63Cl2N11O6 — CID 158976482

About tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine

tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine (PubChem CID 158976482) has the molecular formula C47H63Cl2N11O6 and a molecular weight of 949.00 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine
• PubChem CID: 158976482
• Molecular Formula: C47H63Cl2N11O6
• Molecular Weight: 949.00 g/mol
• Exact Mass: 947.43
• IUPAC Name: tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine
• SMILES: CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Cc1cc([N+](=O)[O-])cnc1CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Cc1cc([N+](=O)[O-])cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H26ClN5O2.C15H22ClN3.C11H15N3O4/c1-14-9-18(27(28)29)13-23-20(14)4-2-3-16-10-19(16)15-5-7-26(8-6-15)21-24-11-17(22)12-25-21;1-2-3-12-8-14(12)11-4-6-19(7-5-11)15-17-9-13(16)10-18-15;1-7-5-8(14(16)17)6-12-9(7)13-10(15)18-11(2,3)4/h9,11-13,15-16,19H,2-8,10H2,1H3;9-12,14H,2-8H2,1H3;5-6H,1-4H3,(H,12,13,15)/t16-,19-;12-,14-;/m11./s1
• InChIKey: JOLNSUKOGCOQIM-HYRWCTTLSA-N
• XLogP: 11.04
• TPSA: 208.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.00
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine?

The IUPAC name of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine (CID 158976482) is tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine.

What is the SMILES notation for tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine?

The canonical SMILES for tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine is CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Cc1cc([N+](=O)[O-])cnc1CCC[C@@H]1C[C@@H]1C1CCN(c2ncc(Cl)cn2)CC1.Cc1cc([N+](=O)[O-])cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine?

The InChIKey is JOLNSUKOGCOQIM-HYRWCTTLSA-N. The full InChI is InChI=1S/C21H26ClN5O2.C15H22ClN3.C11H15N3O4/c1-14-9-18(27(28)29)13-23-20(14)4-2-3-16-10-19(16)15-5-7-26(8-6-15)21-24-11-17(22)12-25-21;1-2-3-12-8-14(12)11-4-6-19(7-5-11)15-17-9-13(16)10-18-15;1-7-5-8(14(16)17)6-12-9(7)13-10(15)18-11(2,3)4/h9,11-13,15-16,19H,2-8,10H2,1H3;9-12,14H,2-8H2,1H3;5-6H,1-4H3,(H,12,13,15)/t16-,19-;12-,14-;/m11./s1.

What are the key properties of tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine?

tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine has a molecular weight of 949.00 g/mol, XLogP of 11.04, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;5-chloro-2-[4-[(1S,2R)-2-[3-(3-methyl-5-nitro-2-pyridinyl)propyl]cyclopropyl]piperidin-1-yl]pyrimidine;5-chloro-2-[4-[(1S,2R)-2-propylcyclopropyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 158976482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).