tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride

C17H27ClN6O2 — CID 157455764

IUPACtert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride
SMILESCl.[2H]C([2H])([2H])c1cnc(CN)nc1.[2H]C([2H])([2H])c1cnc(CNC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C11H17N3O2.C6H9N3.ClH/c1-8-5-12-9(13-6-8)7-14-10(15)16-11(2,3)4;1-5-3-8-6(2-7)9-4-5;/h5-6H,7H2,1-4H3,(H,14,15);3-4H,2,7H2,1H3;1H/i2*1D3;
InChIKeyZELSYLPYUYTNSR-CKFJQVKPSA-N
MW388.93 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride

tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride (PubChem CID 157455764) has the molecular formula C17H27ClN6O2 and a molecular weight of 388.93 g/mol. Its IUPAC name is tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride
PubChem CID157455764
Molecular FormulaC17H27ClN6O2
Molecular Weight388.93 g/mol
Exact Mass388.23
IUPAC Nametert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride
SMILESCl.[2H]C([2H])([2H])c1cnc(CN)nc1.[2H]C([2H])([2H])c1cnc(CNC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C11H17N3O2.C6H9N3.ClH/c1-8-5-12-9(13-6-8)7-14-10(15)16-11(2,3)4;1-5-3-8-6(2-7)9-4-5;/h5-6H,7H2,1-4H3,(H,14,15);3-4H,2,7H2,1H3;1H/i2*1D3;
InChIKeyZELSYLPYUYTNSR-CKFJQVKPSA-N
XLogP2.48
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
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tert-butyl N-[[5-(aminomethyl)-1,2-oxazol-3-yl]methyl]carbamate
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tert-butyl N-[[3-(methoxymethyl)-5-methyl-2-pyridinyl]methyl]carbamate
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tert-butyl N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 83300651
tert-butyl N-[[5-[difluoro-(5-methyl-2-pyridinyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
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2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride (CID 157455764) is tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride is Cl.[2H]C([2H])([2H])c1cnc(CN)nc1.[2H]C([2H])([2H])c1cnc(CNC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride?
The InChIKey is ZELSYLPYUYTNSR-CKFJQVKPSA-N. The full InChI is InChI=1S/C11H17N3O2.C6H9N3.ClH/c1-8-5-12-9(13-6-8)7-14-10(15)16-11(2,3)4;1-5-3-8-6(2-7)9-4-5;/h5-6H,7H2,1-4H3,(H,14,15);3-4H,2,7H2,1H3;1H/i2*1D3;.
What are the key properties of tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride?
tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride has a molecular weight of 388.93 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(trideuteriomethyl)pyrimidin-2-yl]methyl]carbamate;[5-(trideuteriomethyl)pyrimidin-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 157455764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).