tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate

C17H20F2N4O2 — CID 122534133

IUPACtert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(CF)nc2)ncc1CF
InChIInChI=1S/C17H20F2N4O2/c1-17(2,3)25-16(24)23-7-11-4-14(20-8-12(11)5-18)13-9-21-15(6-19)22-10-13/h4,8-10H,5-7H2,1-3H3,(H,23,24)
InChIKeyKXSWENYUYJITHH-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.50
Rot. Bonds5

About tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (PubChem CID 122534133) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
PubChem CID122534133
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Nametert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(-c2cnc(CF)nc2)ncc1CF
InChIInChI=1S/C17H20F2N4O2/c1-17(2,3)25-16(24)23-7-11-4-14(20-8-12(11)5-18)13-9-21-15(6-19)22-10-13/h4,8-10H,5-7H2,1-3H3,(H,23,24)
InChIKeyKXSWENYUYJITHH-UHFFFAOYSA-N
XLogP3.50
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (CID 122534133) is tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(-c2cnc(CF)nc2)ncc1CF.
What is the InChIKey of tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The InChIKey is KXSWENYUYJITHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-17(2,3)25-16(24)23-7-11-4-14(20-8-12(11)5-18)13-9-21-15(6-19)22-10-13/h4,8-10H,5-7H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate has a molecular weight of 350.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).