tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate

C17H22FN5O2 — CID 114080800

IUPACtert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)c1nccc(-c2cncc(F)c2)n1
InChIInChI=1S/C17H22FN5O2/c1-17(2,3)25-16(24)21-7-8-23(4)15-20-6-5-14(22-15)12-9-13(18)11-19-10-12/h5-6,9-11H,7-8H2,1-4H3,(H,21,24)
InChIKeyJXMTYAVYVRVKAH-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate

tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate (PubChem CID 114080800) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate
PubChem CID114080800
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Nametert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)c1nccc(-c2cncc(F)c2)n1
InChIInChI=1S/C17H22FN5O2/c1-17(2,3)25-16(24)21-7-8-23(4)15-20-6-5-14(22-15)12-9-13(18)11-19-10-12/h5-6,9-11H,7-8H2,1-4H3,(H,21,24)
InChIKeyJXMTYAVYVRVKAH-UHFFFAOYSA-N
XLogP2.64
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[(4,5-dimethylpyrimidin-2-yl)-methylamino]ethyl]carbamate
CID 103279331
tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate
CID 75482555
tert-butyl N-[2-[(4-cyano-2-pyridinyl)-methylamino]ethyl]carbamate
CID 121426940
tert-butyl N-[2-[[5-(methoxymethyl)-4-methylpyrimidin-2-yl]-methylamino]ethyl]carbamate
CID 103279355
tert-butyl N-[2-[6-(2-formyl-4-pyridinyl)pyrazin-2-yl]oxyethyl]carbamate
CID 121284076
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123
tert-butyl N-[3-(5-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169466948
tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine
CID 158238408
methyl 6-(5-fluoro-3-pyridinyl)-3-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 130471259
tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 177045330
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate (CID 114080800) is tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)c1nccc(-c2cncc(F)c2)n1.
What is the InChIKey of tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate?
The InChIKey is JXMTYAVYVRVKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-17(2,3)25-16(24)21-7-8-23(4)15-20-6-5-14(22-15)12-9-13(18)11-19-10-12/h5-6,9-11H,7-8H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate has a molecular weight of 347.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate is sourced from PubChem (CID 114080800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).