tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

C15H22ClFN4O2 — CID 87339059

IUPACtert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)21-6-4-5-10(9-21)7-18-12-11(17)8-19-13(16)20-12/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)
InChIKeyBKRQKJJWYYPIOD-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 87339059) has the molecular formula C15H22ClFN4O2 and a molecular weight of 344.82 g/mol. Its IUPAC name is tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID87339059
Molecular FormulaC15H22ClFN4O2
Molecular Weight344.82 g/mol
Exact Mass344.14
IUPAC Nametert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)21-6-4-5-10(9-21)7-18-12-11(17)8-19-13(16)20-12/h8,10H,4-7,9H2,1-3H3,(H,18,19,20)
InChIKeyBKRQKJJWYYPIOD-UHFFFAOYSA-N
XLogP3.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate (CID 87339059) is tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)ncc2F)C1.
What is the InChIKey of tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is BKRQKJJWYYPIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)21-6-4-5-10(9-21)7-18-12-11(17)8-19-13(16)20-12/h8,10H,4-7,9H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 344.82 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87339059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).