tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate

C16H19FN4O2 — CID 107240729

IUPACtert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccncn1
InChIInChI=1S/C16H19FN4O2/c1-16(2,3)23-15(22)21-13-5-4-11(17)8-14(13)19-9-12-6-7-18-10-20-12/h4-8,10,19H,9H2,1-3H3,(H,21,22)
InChIKeyGFVAXSULXJYXHO-UHFFFAOYSA-N
MW318.35 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate (PubChem CID 107240729) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate
PubChem CID107240729
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Nametert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccncn1
InChIInChI=1S/C16H19FN4O2/c1-16(2,3)23-15(22)21-13-5-4-11(17)8-14(13)19-9-12-6-7-18-10-20-12/h4-8,10,19H,9H2,1-3H3,(H,21,22)
InChIKeyGFVAXSULXJYXHO-UHFFFAOYSA-N
XLogP3.57
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
tert-butyl N-[2-fluoro-5-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240536
2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
tert-butyl N-(pyrimidin-4-ylmethylamino)carbamate
CID 107236805
tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
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tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
CID 107240795
tert-butyl N-[4-fluoro-2-[(5-iodofuran-2-yl)methylamino]phenyl]carbamate
CID 107240771
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[2-fluoro-5-(pyrazin-2-ylmethylamino)phenyl]carbamate
CID 107240673
methyl 5-methyl-2-(pyrimidin-4-ylmethylamino)benzoate
CID 62760608
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate (CID 107240729) is tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(F)cc1NCc1ccncn1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate?
The InChIKey is GFVAXSULXJYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-16(2,3)23-15(22)21-13-5-4-11(17)8-14(13)19-9-12-6-7-18-10-20-12/h4-8,10,19H,9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate has a molecular weight of 318.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107240729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).