tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate

C15H20BrN5O3 — CID 46915807

IUPACtert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(c1nc(C#N)ncc1Br)C1CCOCC1
InChIInChI=1S/C15H20BrN5O3/c1-15(2,3)24-14(22)20-21(10-4-6-23-7-5-10)13-11(16)9-18-12(8-17)19-13/h9-10H,4-7H2,1-3H3,(H,20,22)
InChIKeyGZQDASMVGUVWPE-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate (PubChem CID 46915807) has the molecular formula C15H20BrN5O3 and a molecular weight of 398.26 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate
PubChem CID46915807
Molecular FormulaC15H20BrN5O3
Molecular Weight398.26 g/mol
Exact Mass397.07
IUPAC Nametert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate
SMILESCC(C)(C)OC(=O)NN(c1nc(C#N)ncc1Br)C1CCOCC1
InChIInChI=1S/C15H20BrN5O3/c1-15(2,3)24-14(22)20-21(10-4-6-23-7-5-10)13-11(16)9-18-12(8-17)19-13/h9-10H,4-7H2,1-3H3,(H,20,22)
InChIKeyGZQDASMVGUVWPE-UHFFFAOYSA-N
XLogP2.54
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate (CID 46915807) is tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate is CC(C)(C)OC(=O)NN(c1nc(C#N)ncc1Br)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate?
The InChIKey is GZQDASMVGUVWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O3/c1-15(2,3)24-14(22)20-21(10-4-6-23-7-5-10)13-11(16)9-18-12(8-17)19-13/h9-10H,4-7H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate?
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate has a molecular weight of 398.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(oxan-4-yl)amino]carbamate is sourced from PubChem (CID 46915807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).