tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate

C11H16ClFN4O2 — CID 88852898

IUPACtert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate
SMILESCCN(Nc1nc(Cl)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16ClFN4O2/c1-5-17(10(18)19-11(2,3)4)16-8-7(13)6-14-9(12)15-8/h6H,5H2,1-4H3,(H,14,15,16)
InChIKeyZYPQDHJHOZHLOG-UHFFFAOYSA-N
MW290.73 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate

tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate (PubChem CID 88852898) has the molecular formula C11H16ClFN4O2 and a molecular weight of 290.73 g/mol. Its IUPAC name is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate
PubChem CID88852898
Molecular FormulaC11H16ClFN4O2
Molecular Weight290.73 g/mol
Exact Mass290.09
IUPAC Nametert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate
SMILESCCN(Nc1nc(Cl)ncc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H16ClFN4O2/c1-5-17(10(18)19-11(2,3)4)16-8-7(13)6-14-9(12)15-8/h6H,5H2,1-4H3,(H,14,15,16)
InChIKeyZYPQDHJHOZHLOG-UHFFFAOYSA-N
XLogP2.85
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate (CID 88852898) is tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate is CCN(Nc1nc(Cl)ncc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate?
The InChIKey is ZYPQDHJHOZHLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN4O2/c1-5-17(10(18)19-11(2,3)4)16-8-7(13)6-14-9(12)15-8/h6H,5H2,1-4H3,(H,14,15,16).
What are the key properties of tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate?
tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate has a molecular weight of 290.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-ethylcarbamate is sourced from PubChem (CID 88852898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).