tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane

C24H34ClF2N5O3 — CID 142309353

About tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane

tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane (PubChem CID 142309353) has the molecular formula C24H34ClF2N5O3 and a molecular weight of 514.02 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane
• PubChem CID: 142309353
• Molecular Formula: C24H34ClF2N5O3
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.23
• IUPAC Name: tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1C(C)(C)F.CCC
• InChI: InChI=1S/C21H26ClF2N5O3.C3H8/c1-20(2,3)32-19(31)29-9-8-28(11-13(29)21(4,5)24)17-15(22)18(30)27-16(26-17)12-6-7-25-14(23)10-12;1-3-2/h6-7,10,13H,8-9,11H2,1-5H3,(H,26,27,30);3H2,1-2H3
• InChIKey: XERMZAGUKZJRPL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane?

The IUPAC name of tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane (CID 142309353) is tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane.

What is the SMILES notation for tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane?

The canonical SMILES for tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane is CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccnc(F)c3)[nH]c(=O)c2Cl)CC1C(C)(C)F.CCC.

What is the InChIKey of tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane?

The InChIKey is XERMZAGUKZJRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N5O3.C3H8/c1-20(2,3)32-19(31)29-9-8-28(11-13(29)21(4,5)24)17-15(22)18(30)27-16(26-17)12-6-7-25-14(23)10-12;1-3-2/h6-7,10,13H,8-9,11H2,1-5H3,(H,26,27,30);3H2,1-2H3.

What are the key properties of tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane?

tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane has a molecular weight of 514.02 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-chloro-2-(2-fluoro-4-pyridinyl)-6-oxo-1H-pyrimidin-4-yl]-2-(2-fluoropropan-2-yl)piperazine-1-carboxylate;propane is sourced from PubChem (CID 142309353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).