2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide

C16H27N5O2 — CID 140838113

IUPAC2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILES[2H]C1(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C1
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)/i1D3,5D2,9D,10D,12D
InChIKeyQBBRJRLJWXRSHQ-NOKXVBPWSA-N
MW329.47 g/mol
LogP1.75
Rot. Bonds5

About 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide

2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 140838113) has the molecular formula C16H27N5O2 and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID140838113
Molecular FormulaC16H27N5O2
Molecular Weight329.47 g/mol
Exact Mass329.27
IUPAC Name2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
SMILES[2H]C1(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C1
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)/i1D3,5D2,9D,10D,12D
InChIKeyQBBRJRLJWXRSHQ-NOKXVBPWSA-N
XLogP1.75
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(tert-butylamino)-4-[(2-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,3-dideuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(2,2-dideuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,3,4-trideuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 158580928
2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 140838077
2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 158971971
2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 158580945
2-(tert-butylamino)-4-deuterio-6-(3,4-dideuterio-3-hydroxy-4-methylcyclohexyl)imino-1H-pyrimidine-5-carboxamide;4-deuterio-6-(3,4-dideuterio-3-hydroxy-4-methylcyclohexyl)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;4-[[1,3-dideuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]pyrimidine-5-carboxamide
CID 158580950
2-(tert-butylamino)-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carboxamide
CID 71237164
2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 158793535
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870
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
2-(tert-butylamino)-4-[[3-methyl-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[[(4S,5R)-1,2,2,3,3,4,6,6-octadeuterio-5-hydroxy-5-methyl-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[[(3R,4R)-2,2,5,5-tetradeuterio-3-hydroxy-3-methyl-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(3R,4R)-2,2,5,5-tetradeuterio-3-hydroxy-3-methyl-4-(trideuteriomethyl)cyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 161314690
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 71237447
2-(tert-butylamino)-N'-hydroxy-4-[(3-hydroxycyclohexyl)amino]pyrimidine-5-carboximidamide
CID 167147037

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide (CID 140838113) is 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide is [2H]C1(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])(O)C1.
What is the InChIKey of 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is QBBRJRLJWXRSHQ-NOKXVBPWSA-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)/i1D3,5D2,9D,10D,12D.
What are the key properties of 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 140838113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).