tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate

C13H20FN3O4 — CID 164907889

IUPACtert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
SMILESCOc1nc(NC(=O)OC(C)(C)C)nc(OC)c1CCF
InChIInChI=1S/C13H20FN3O4/c1-13(2,3)21-12(18)17-11-15-9(19-4)8(6-7-14)10(16-11)20-5/h6-7H2,1-5H3,(H,15,16,17,18)
InChIKeyIIVWPHXVMJJBHV-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate

tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate (PubChem CID 164907889) has the molecular formula C13H20FN3O4 and a molecular weight of 301.32 g/mol. Its IUPAC name is tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
PubChem CID164907889
Molecular FormulaC13H20FN3O4
Molecular Weight301.32 g/mol
Exact Mass301.14
IUPAC Nametert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate
SMILESCOc1nc(NC(=O)OC(C)(C)C)nc(OC)c1CCF
InChIInChI=1S/C13H20FN3O4/c1-13(2,3)21-12(18)17-11-15-9(19-4)8(6-7-14)10(16-11)20-5/h6-7H2,1-5H3,(H,15,16,17,18)
InChIKeyIIVWPHXVMJJBHV-UHFFFAOYSA-N
XLogP2.35
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate (CID 164907889) is tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate is COc1nc(NC(=O)OC(C)(C)C)nc(OC)c1CCF.
What is the InChIKey of tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
The InChIKey is IIVWPHXVMJJBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O4/c1-13(2,3)21-12(18)17-11-15-9(19-4)8(6-7-14)10(16-11)20-5/h6-7H2,1-5H3,(H,15,16,17,18).
What are the key properties of tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate?
tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate has a molecular weight of 301.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-fluoroethyl)-4,6-dimethoxypyrimidin-2-yl]carbamate is sourced from PubChem (CID 164907889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).