tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate

C17H27FN4O2 — CID 146078380

IUPACtert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C17H27FN4O2/c1-11(2)14-13(18)15(20-10-19-14)21(6)7-12-8-22(9-12)16(23)24-17(3,4)5/h10-12H,7-9H2,1-6H3
InChIKeyKCGFVAUPLNDNCD-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.04
Rot. Bonds4

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

tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate (PubChem CID 146078380) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate
PubChem CID146078380
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Nametert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F
InChIInChI=1S/C17H27FN4O2/c1-11(2)14-13(18)15(20-10-19-14)21(6)7-12-8-22(9-12)16(23)24-17(3,4)5/h10-12H,7-9H2,1-6H3
InChIKeyKCGFVAUPLNDNCD-UHFFFAOYSA-N
XLogP3.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-methylamino]methyl]azetidine-1-carboxylate
CID 155941333
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
tert-butyl 3-(6-ethyl-5-fluoropyrimidin-4-yl)azetidine-1-carboxylate
CID 125453061
tert-butyl 3-[[methyl(methylsulfonyl)amino]methyl]azetidine-1-carboxylate
CID 155681430
tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 168824705
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]methyl]azetidine-1-carboxylate
CID 175596676
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate (CID 146078380) is tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate is CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F.
What is the InChIKey of tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate?
The InChIKey is KCGFVAUPLNDNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-11(2)14-13(18)15(20-10-19-14)21(6)7-12-8-22(9-12)16(23)24-17(3,4)5/h10-12H,7-9H2,1-6H3.
What are the key properties of tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(5-fluoro-6-propan-2-ylpyrimidin-4-yl)-methylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146078380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).