tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate

C13H21N3O4 — CID 167230476

IUPACtert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCc1nccc(=O)[nH]1
InChIInChI=1S/C13H21N3O4/c1-13(2,3)20-12(18)15-6-4-8-19-9-10-14-7-5-11(17)16-10/h5,7H,4,6,8-9H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyCVRIDRDAALOEDX-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.20
Rot. Bonds6

About tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate

tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate (PubChem CID 167230476) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate
PubChem CID167230476
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCc1nccc(=O)[nH]1
InChIInChI=1S/C13H21N3O4/c1-13(2,3)20-12(18)15-6-4-8-19-9-10-14-7-5-11(17)16-10/h5,7H,4,6,8-9H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyCVRIDRDAALOEDX-UHFFFAOYSA-N
XLogP1.20
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate (CID 167230476) is tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOCc1nccc(=O)[nH]1.
What is the InChIKey of tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate?
The InChIKey is CVRIDRDAALOEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-13(2,3)20-12(18)15-6-4-8-19-9-10-14-7-5-11(17)16-10/h5,7H,4,6,8-9H2,1-3H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate?
tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate has a molecular weight of 283.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-oxo-1H-pyrimidin-2-yl)methoxy]propyl]carbamate is sourced from PubChem (CID 167230476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).