tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate

C15H23FN4O3 — CID 155941333

IUPACtert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate
SMILESCc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F
InChIInChI=1S/C15H23FN4O3/c1-9-11(16)12(21)18-13(17-9)19(5)6-10-7-20(8-10)14(22)23-15(2,3)4/h10H,6-8H2,1-5H3,(H,17,18,21)
InChIKeyOQCDLKXHSRYBFE-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.52
Rot. Bonds3

About tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 155941333) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate
PubChem CID155941333
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate
SMILESCc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F
InChIInChI=1S/C15H23FN4O3/c1-9-11(16)12(21)18-13(17-9)19(5)6-10-7-20(8-10)14(22)23-15(2,3)4/h10H,6-8H2,1-5H3,(H,17,18,21)
InChIKeyOQCDLKXHSRYBFE-UHFFFAOYSA-N
XLogP1.52
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate
CID 146078380
tert-butyl 3-[[methyl(methylsulfonyl)amino]methyl]azetidine-1-carboxylate
CID 155681430
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167565
tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167564
tert-butyl 3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647751
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
CID 67272262
tert-butyl 3-[(2-methylimidazol-1-yl)methyl]azetidine-1-carboxylate
CID 154882833
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-[[[6-cyano-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-methylamino]methyl]azetidine-1-carboxylate
CID 162494765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate (CID 155941333) is tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate is Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F.
What is the InChIKey of tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate?
The InChIKey is OQCDLKXHSRYBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-9-11(16)12(21)18-13(17-9)19(5)6-10-7-20(8-10)14(22)23-15(2,3)4/h10H,6-8H2,1-5H3,(H,17,18,21).
What are the key properties of tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 326.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 155941333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).