tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate

C11H17N3O2S — CID 91759510

IUPACtert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
SMILESCSc1nccc(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)13-7-8-5-6-12-9(14-8)17-4/h5-6H,7H2,1-4H3,(H,13,15)
InChIKeyIHEAXRZJFNFPOA-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate

tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate (PubChem CID 91759510) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
PubChem CID91759510
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Nametert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
SMILESCSc1nccc(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)13-7-8-5-6-12-9(14-8)17-4/h5-6H,7H2,1-4H3,(H,13,15)
InChIKeyIHEAXRZJFNFPOA-UHFFFAOYSA-N
XLogP2.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
CID 119084151
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
hydroxymethyl 6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-methylsulfanylpyridine-2-carboxylate
CID 144797989
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
CID 59606606
tert-butyl N-[[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 71648617
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate (CID 91759510) is tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate is CSc1nccc(CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
The InChIKey is IHEAXRZJFNFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-11(2,3)16-10(15)13-7-8-5-6-12-9(14-8)17-4/h5-6H,7H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate has a molecular weight of 255.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate is sourced from PubChem (CID 91759510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).