tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate

C13H19N5O4 — CID 102366653

IUPACtert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate
SMILESCOc1nc(NC(=O)OC(C)(C)C)nc2c1n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O4/c1-13(2,3)22-11(19)16-10-14-8-7(9(15-10)21-6)17(4)12(20)18(8)5/h1-6H3,(H,14,15,16,19)
InChIKeyQXEDUBUUFHAXEN-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.02
Rot. Bonds2

About tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate

tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate (PubChem CID 102366653) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate
PubChem CID102366653
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Nametert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate
SMILESCOc1nc(NC(=O)OC(C)(C)C)nc2c1n(C)c(=O)n2C
InChIInChI=1S/C13H19N5O4/c1-13(2,3)22-11(19)16-10-14-8-7(9(15-10)21-6)17(4)12(20)18(8)5/h1-6H3,(H,14,15,16,19)
InChIKeyQXEDUBUUFHAXEN-UHFFFAOYSA-N
XLogP1.02
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 167738680
2-(2-amino-4,6-dimethoxypyrimidin-5-yl)acetonitrile;tert-butyl N-[5-(cyanomethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
CID 175788857
tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
tert-butyl N-(5-ethyl-6-methoxypyrazin-2-yl)carbamate
CID 145226856
tert-butyl N-(3-methoxy-5-methylpyrazin-2-yl)carbamate
CID 141287875
tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
CID 20624439
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
6,8-dimethoxy-3,7-dimethylpurin-2-one
CID 45097833
tert-butyl N-[(E)-4-[2,6-dimethoxy-4-[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]but-2-enyl]carbamate
CID 69329627
tert-butyl N-(6-chloro-2-methoxypyrimidin-4-yl)carbamate
CID 144985934
tert-butyl N-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]carbamate
CID 178071462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate (CID 102366653) is tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate is COc1nc(NC(=O)OC(C)(C)C)nc2c1n(C)c(=O)n2C.
What is the InChIKey of tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate?
The InChIKey is QXEDUBUUFHAXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-13(2,3)22-11(19)16-10-14-8-7(9(15-10)21-6)17(4)12(20)18(8)5/h1-6H3,(H,14,15,16,19).
What are the key properties of tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate?
tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate has a molecular weight of 309.33 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-methoxy-7,9-dimethyl-8-oxopurin-2-yl)carbamate is sourced from PubChem (CID 102366653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).