4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide

C48H81N15O6 — CID 158971938

About 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide

4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 158971938) has the molecular formula C48H81N15O6 and a molecular weight of 1023.64 g/mol. Its IUPAC name is 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 158971938
• Molecular Formula: C48H81N15O6
• Molecular Weight: 1023.64 g/mol
• Exact Mass: 1023.02
• IUPAC Name: 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
• SMILES: [2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Nc2nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ncc2C(N)=O)C([2H])([2H])C1([2H])O.[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2C([2H])C([2H])C(C([2H])([2H])[2H])C(O)C2[2H])c1C(N)=O
• InChI: InChI=1S/3C16H27N5O2/c3*1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h3*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D,9D,10D,12D;1D3,2D3,3D3,4D3,5D2,6D2,7D2,9D,10D,12D;1D3,2D3,3D3,4D3,5D,6D,7D,8D
• InChIKey: JNXRULBHXFJZDB-BPARJHHSSA-N
• XLogP: 4.09
• TPSA: 345.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide (CID 158971938) is 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide is [2H]C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Nc2nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])ncc2C(N)=O)C([2H])([2H])C1([2H])O.[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])C([2H])([2H])C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2C([2H])C([2H])C(C([2H])([2H])[2H])C(O)C2[2H])c1C(N)=O.

What is the InChIKey of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?

The InChIKey is JNXRULBHXFJZDB-BPARJHHSSA-N. The full InChI is InChI=1S/3C16H27N5O2/c3*1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h3*8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,5D2,6D2,7D2,8D,9D,10D,12D;1D3,2D3,3D3,4D3,5D2,6D2,7D2,9D,10D,12D;1D3,2D3,3D3,4D3,5D,6D,7D,8D.

What are the key properties of 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?

4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 1023.64 g/mol, XLogP of 4.09, 13 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;4-deuterio-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-6-[2,3,6-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide;2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-4-[[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 158971938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).