tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

C29H42N6O4 — CID 70571430

About tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70571430) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
• PubChem CID: 70571430
• Molecular Formula: C29H42N6O4
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.33
• IUPAC Name: tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
• SMILES: CCN(CC)C(=O)C1CCN(c2ncc(-c3cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c3)cn2)CC1
• InChI: InChI=1S/C29H42N6O4/c1-7-34(8-2)26(37)22-12-14-35(15-13-22)27-30-17-24(18-31-27)23-11-9-10-21(16-23)20-33(6)25(36)19-32-28(38)39-29(3,4)5/h9-11,16-18,22H,7-8,12-15,19-20H2,1-6H3,(H,32,38)
• InChIKey: AJYVWVPLGNKKRY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70571430) is tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CCN(CC)C(=O)C1CCN(c2ncc(-c3cccc(CN(C)C(=O)CNC(=O)OC(C)(C)C)c3)cn2)CC1.

What is the InChIKey of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

The InChIKey is AJYVWVPLGNKKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O4/c1-7-34(8-2)26(37)22-12-14-35(15-13-22)27-30-17-24(18-31-27)23-11-9-10-21(16-23)20-33(6)25(36)19-32-28(38)39-29(3,4)5/h9-11,16-18,22H,7-8,12-15,19-20H2,1-6H3,(H,32,38).

What are the key properties of tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 538.69 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[2-[4-(diethylcarbamoyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70571430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).