tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

C28H42N6O3 — CID 167894701

About tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 167894701) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 167894701
• Molecular Formula: C28H42N6O3
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.33
• IUPAC Name: tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: COc1ccc(CN2CCC(CNCc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)CC2)cc1
• InChI: InChI=1S/C28H42N6O3/c1-28(2,3)37-27(35)34-15-13-33(14-16-34)26-30-19-24(20-31-26)18-29-17-22-9-11-32(12-10-22)21-23-5-7-25(36-4)8-6-23/h5-8,19-20,22,29H,9-18,21H2,1-4H3
• InChIKey: ICEVNPJITHPCSA-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 167894701) is tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is COc1ccc(CN2CCC(CNCc3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is ICEVNPJITHPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-28(2,3)37-27(35)34-15-13-33(14-16-34)26-30-19-24(20-31-26)18-29-17-22-9-11-32(12-10-22)21-23-5-7-25(36-4)8-6-23/h5-8,19-20,22,29H,9-18,21H2,1-4H3.

What are the key properties of tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 510.68 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylamino]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167894701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).