(1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate

C18H30N4O2 — CID 88532066

About (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate

(1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate (PubChem CID 88532066) has the molecular formula C18H30N4O2 and a molecular weight of 359.62 g/mol. Its IUPAC name is (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate
• PubChem CID: 88532066
• Molecular Formula: C18H30N4O2
• Molecular Weight: 359.62 g/mol
• Exact Mass: 359.39
• IUPAC Name: (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate
• SMILES: [2H]CC(C)(OC(=O)N1C([2H])([2H])[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[C@@]1([2H])C([2H])([2H])N([2H])c1nc(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])n1)C([2H])([2H])[2H]
• InChI: InChI=1S/C18H30N4O2/c1-12-7-8-15(22(11-12)17(23)24-18(4,5)6)10-19-16-20-13(2)9-14(3)21-16/h9,12,15H,7-8,10-11H2,1-6H3,(H,19,20,21)/t12-,15-/m0/s1/i1D3,2D3,3D3,4D,5D3,7D2,8D2,9D,10D2,11D2,12D,15D/hD/t12-,15-,18?
• InChIKey: YHDBMRZMMAUWOK-NVAYJGRCSA-N
• XLogP: 3.54
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.62
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate?

The IUPAC name of (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate (CID 88532066) is (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate.

What is the SMILES notation for (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate?

The canonical SMILES for (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate is [2H]CC(C)(OC(=O)N1C([2H])([2H])[C@@]([2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[C@@]1([2H])C([2H])([2H])N([2H])c1nc(C([2H])([2H])[2H])c([2H])c(C([2H])([2H])[2H])n1)C([2H])([2H])[2H].

What is the InChIKey of (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate?

The InChIKey is YHDBMRZMMAUWOK-NVAYJGRCSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12-7-8-15(22(11-12)17(23)24-18(4,5)6)10-19-16-20-13(2)9-14(3)21-16/h9,12,15H,7-8,10-11H2,1-6H3,(H,19,20,21)/t12-,15-/m0/s1/i1D3,2D3,3D3,4D,5D3,7D2,8D2,9D,10D2,11D2,12D,15D/hD/t12-,15-,18?.

What are the key properties of (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate?

(1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate has a molecular weight of 359.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1,3-tetradeuterio-2-methylpropan-2-yl) (3S,6S)-2,2,3,4,4,5,5,6-octadeuterio-6-[dideuterio-[deuterio-[5-deuterio-4,6-bis(trideuteriomethyl)pyrimidin-2-yl]amino]methyl]-3-(trideuteriomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 88532066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).