tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride

C36H40ClF2N7O4 — CID 159401632

About tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride

tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride (PubChem CID 159401632) has the molecular formula C36H40ClF2N7O4 and a molecular weight of 708.21 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
• PubChem CID: 159401632
• Molecular Formula: C36H40ClF2N7O4
• Molecular Weight: 708.21 g/mol
• Exact Mass: 707.28
• IUPAC Name: tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.Cl.O=C(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1
• InChI: InChI=1S/C20H23FN4O3.C16H16FN3O.ClH/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;17-14-6-4-12(5-7-14)15(21)13-10-18-16(19-11-13)20-8-2-1-3-9-20;/h4-7,12-13H,8-11H2,1-3H3;4-7,10-11H,1-3,8-9H2;1H
• InChIKey: DCPLQUFVTBQCBV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 121.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.21
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?

The IUPAC name of tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride (CID 159401632) is tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride.

What is the SMILES notation for tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?

The canonical SMILES for tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.Cl.O=C(c1ccc(F)cc1)c1cnc(N2CCCCC2)nc1.

What is the InChIKey of tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?

The InChIKey is DCPLQUFVTBQCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3.C16H16FN3O.ClH/c1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;17-14-6-4-12(5-7-14)15(21)13-10-18-16(19-11-13)20-8-2-1-3-9-20;/h4-7,12-13H,8-11H2,1-3H3;4-7,10-11H,1-3,8-9H2;1H.

What are the key properties of tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride?

tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride has a molecular weight of 708.21 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(4-fluorophenyl)-(2-piperidin-1-ylpyrimidin-5-yl)methanone;hydrochloride is sourced from PubChem (CID 159401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).