tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate

C11H14N4O2 — CID 22476025

IUPACtert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(C#N)nc1
InChIInChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-7-8-5-13-9(4-12)14-6-8/h5-6H,7H2,1-3H3,(H,15,16)
InChIKeyCTZOJSVMLQRBHR-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.37
Rot. Bonds2

About tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate

tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate (PubChem CID 22476025) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
PubChem CID22476025
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nametert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(C#N)nc1
InChIInChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-7-8-5-13-9(4-12)14-6-8/h5-6H,7H2,1-3H3,(H,15,16)
InChIKeyCTZOJSVMLQRBHR-UHFFFAOYSA-N
XLogP1.37
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[(6-methylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546552
2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
tert-butyl N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]carbamate
CID 102546900
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 170910216
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[[6-(1-aminocyclopropyl)-3-pyridinyl]methyl]carbamate
CID 67390801
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate (CID 22476025) is tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(C#N)nc1.
What is the InChIKey of tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate?
The InChIKey is CTZOJSVMLQRBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,3)17-10(16)15-7-8-5-13-9(4-12)14-6-8/h5-6H,7H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate?
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate has a molecular weight of 234.26 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate is sourced from PubChem (CID 22476025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).