2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide

C48H81N15O6 — CID 158971953

IUPAC2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C(O)C(C)C([2H])C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C([2H])C(C)C(O)C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2CCC([2H])(C)C(O)C2)c1C(N)=O
InChIInChI=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)/i5D,6D2,7D,8D;5D,6D,7D2,8D;8D,9D
InChIKeyJNXRULBHXFJZDB-MSDUVPDASA-N
MW976.35 g/mol
LogP3.51
Rot. Bonds9

About 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide

2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide (PubChem CID 158971953) has the molecular formula C48H81N15O6 and a molecular weight of 976.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
PubChem CID158971953
Molecular FormulaC48H81N15O6
Molecular Weight976.35 g/mol
Exact Mass975.72
IUPAC Name2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
SMILES[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C(O)C(C)C([2H])C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C([2H])C(C)C(O)C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2CCC([2H])(C)C(O)C2)c1C(N)=O
InChIInChI=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)/i5D,6D2,7D,8D;5D,6D,7D2,8D;8D,9D
InChIKeyJNXRULBHXFJZDB-MSDUVPDASA-N
XLogP3.51
TPSA349.17 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.35
LogP ≤ 53.51
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(tert-butylamino)-4-deuterio-6-[2,2,3,5,5-pentadeuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
CID 140837979
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
CID 140837986
2-(tert-butylamino)-4-deuterio-6-[3,3,5-trideuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
CID 140837995
2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838001
2-(tert-butylamino)-4-deuterio-6-(2,2-dideuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838003
2-(tert-butylamino)-4-deuterio-6-[1,2,2,3,3,4,5,6,6-nonadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]imino-1H-pyrimidine-5-carboxamide
CID 140838004
2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838009
2-(tert-butylamino)-4-deuterio-6-(1,2,2,4,5,6-hexadeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838013
2-(tert-butylamino)-4-deuterio-6-(3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838018
2-(tert-butylamino)-4-deuterio-6-(1,2,2,3,4,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838019
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
2-(tert-butylamino)-4-deuterio-6-(2,3,6-trideuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide
CID 140838027

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide (CID 158971953) is 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide is [2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C(O)C(C)C([2H])C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2C([2H])C([2H])C(C)C(O)C2([2H])[2H])c1C(N)=O.[2H]c1nc(NC(C)(C)C)[nH]/c(=N\C2CCC([2H])(C)C(O)C2)c1C(N)=O.
What is the InChIKey of 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
The InChIKey is JNXRULBHXFJZDB-MSDUVPDASA-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)/i5D,6D2,7D,8D;5D,6D,7D2,8D;8D,9D.
What are the key properties of 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide has a molecular weight of 976.35 g/mol, XLogP of 3.51, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-deuterio-6-(4-deuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,3,6-tetradeuterio-5-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;2-(tert-butylamino)-4-deuterio-6-(2,2,5,6-tetradeuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 158971953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).