tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate

C13H21FN4O2 — CID 75482555

IUPACtert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)c1ncc(F)cn1
InChIInChI=1S/C13H21FN4O2/c1-13(2,3)20-12(19)15-6-5-7-18(4)11-16-8-10(14)9-17-11/h8-9H,5-7H2,1-4H3,(H,15,19)
InChIKeyHJAKLKRRAJANQR-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.97
Rot. Bonds5

About tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate

tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate (PubChem CID 75482555) has the molecular formula C13H21FN4O2 and a molecular weight of 284.33 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate
PubChem CID75482555
Molecular FormulaC13H21FN4O2
Molecular Weight284.33 g/mol
Exact Mass284.16
IUPAC Nametert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)c1ncc(F)cn1
InChIInChI=1S/C13H21FN4O2/c1-13(2,3)20-12(19)15-6-5-7-18(4)11-16-8-10(14)9-17-11/h8-9H,5-7H2,1-4H3,(H,15,19)
InChIKeyHJAKLKRRAJANQR-UHFFFAOYSA-N
XLogP1.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4,5-dimethylpyrimidin-2-yl)-methylamino]ethyl]carbamate
CID 103279331
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[[4-(5-fluoro-3-pyridinyl)pyrimidin-2-yl]-methylamino]ethyl]carbamate
CID 114080800
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-[[5-(methoxymethyl)-4-methylpyrimidin-2-yl]-methylamino]ethyl]carbamate
CID 103279355
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
tert-butyl N-[(5-fluoropyrimidin-2-yl)methyl]carbamate;(5-fluoropyrimidin-2-yl)methanamine;hydrochloride
CID 162004917
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate (CID 75482555) is tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)c1ncc(F)cn1.
What is the InChIKey of tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate?
The InChIKey is HJAKLKRRAJANQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-13(2,3)20-12(19)15-6-5-7-18(4)11-16-8-10(14)9-17-11/h8-9H,5-7H2,1-4H3,(H,15,19).
What are the key properties of tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate?
tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate has a molecular weight of 284.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-fluoropyrimidin-2-yl)-methylamino]propyl]carbamate is sourced from PubChem (CID 75482555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).