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

C16H27N5O2 — CID 140838026

IUPAC4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])CCC(C([2H])([2H])[2H])C([2H])(O)C2)c1C(N)=O
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,8D,10D,12D
InChIKeyQBBRJRLJWXRSHQ-FGMLECQBSA-N
MW336.52 g/mol
LogP1.17
Rot. Bonds4

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

4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide (PubChem CID 140838026) has the molecular formula C16H27N5O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide
PubChem CID140838026
Molecular FormulaC16H27N5O2
Molecular Weight336.52 g/mol
Exact Mass336.31
IUPAC Name4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])CCC(C([2H])([2H])[2H])C([2H])(O)C2)c1C(N)=O
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,8D,10D,12D
InChIKeyQBBRJRLJWXRSHQ-FGMLECQBSA-N
XLogP1.17
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide (CID 140838026) is 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide is [2H]c1nc(NC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[nH]/c(=N\C2([2H])CCC(C([2H])([2H])[2H])C([2H])(O)C2)c1C(N)=O.
What is the InChIKey of 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide?
The InChIKey is QBBRJRLJWXRSHQ-FGMLECQBSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i1D3,2D3,3D3,4D3,8D,10D,12D.
What are the key properties of 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide?
4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide has a molecular weight of 336.52 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-deuterio-6-[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 140838026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).