tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate

C17H28F2N4O2 — CID 114276626

IUPACtert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C17H28F2N4O2/c1-15(2,3)13-21-8-12(9-22-13)7-20-10-17(18,19)11-23-14(24)25-16(4,5)6/h8-9,20H,7,10-11H2,1-6H3,(H,23,24)
InChIKeyDUEADUZHZGCMFJ-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 114276626) has the molecular formula C17H28F2N4O2 and a molecular weight of 358.43 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID114276626
Molecular FormulaC17H28F2N4O2
Molecular Weight358.43 g/mol
Exact Mass358.22
IUPAC Nametert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)CNCc1cnc(C(C)(C)C)nc1
InChIInChI=1S/C17H28F2N4O2/c1-15(2,3)13-21-8-12(9-22-13)7-20-10-17(18,19)11-23-14(24)25-16(4,5)6/h8-9,20H,7,10-11H2,1-6H3,(H,23,24)
InChIKeyDUEADUZHZGCMFJ-UHFFFAOYSA-N
XLogP3.02
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257566
tert-butyl N-[2,2-difluoro-3-(2-methylpropylamino)propyl]carbamate
CID 104953993
N-[(2-tert-butylpyrimidin-5-yl)methyl]ethanamine
CID 62755323
tert-butyl N-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257397
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127481
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[3-[1-(1-ethylpyrazol-4-yl)ethylamino]-2,2-difluoropropyl]carbamate
CID 104955560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 114276626) is tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate is CC(C)(C)OC(=O)NCC(F)(F)CNCc1cnc(C(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is DUEADUZHZGCMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4O2/c1-15(2,3)13-21-8-12(9-22-13)7-20-10-17(18,19)11-23-14(24)25-16(4,5)6/h8-9,20H,7,10-11H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 358.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 114276626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).