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

C12H19N3O2S — CID 140802489

IUPACtert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
SMILESCSc1nccc(CN(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15(4)8-9-6-7-13-10(14-9)18-5/h6-7H,8H2,1-5H3
InChIKeyYTOCXGIQLHJJJW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.57
Rot. Bonds3

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

tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate (PubChem CID 140802489) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
PubChem CID140802489
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
SMILESCSc1nccc(CN(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15(4)8-9-6-7-13-10(14-9)18-5/h6-7H,8H2,1-5H3
InChIKeyYTOCXGIQLHJJJW-UHFFFAOYSA-N
XLogP2.57
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[(4-bromo-2-pyridinyl)methyl]-N-methylcarbamate
CID 133062977
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
CID 119084151
1-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
CID 59606606
tert-butyl N-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-pyridinyl]methyl]-N-methylcarbamate
CID 135417251
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[(2-acetylpyrimidin-4-yl)methyl]-N-methylcarbamate;tert-butyl N-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methyl]-N-methylcarbamate;4-(chloromethyl)-2-(1-ethoxyethenyl)pyrimidine;[2-(1-ethoxyethenyl)pyrimidin-4-yl]methanol
CID 158303829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate (CID 140802489) is tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate is CSc1nccc(CN(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
The InChIKey is YTOCXGIQLHJJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15(4)8-9-6-7-13-10(14-9)18-5/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate?
tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate has a molecular weight of 269.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate is sourced from PubChem (CID 140802489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).