tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate

C16H17FN4O5 — CID 59852957

IUPACtert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C16H17FN4O5/c1-16(2,3)26-15(22)20(4)13-8-14(19-9-18-13)25-12-6-5-10(21(23)24)7-11(12)17/h5-9H,1-4H3
InChIKeyVYSZTDJNCBXIDU-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate

tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate (PubChem CID 59852957) has the molecular formula C16H17FN4O5 and a molecular weight of 364.33 g/mol. Its IUPAC name is tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
PubChem CID59852957
Molecular FormulaC16H17FN4O5
Molecular Weight364.33 g/mol
Exact Mass364.12
IUPAC Nametert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1
InChIInChI=1S/C16H17FN4O5/c1-16(2,3)26-15(22)20(4)13-8-14(19-9-18-13)25-12-6-5-10(21(23)24)7-11(12)17/h5-9H,1-4H3
InChIKeyVYSZTDJNCBXIDU-UHFFFAOYSA-N
XLogP3.69
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine
CID 143321178
3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1,1-dimethylurea
CID 23153022
2-(2-fluoro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 61038317
1-[3-(diethylamino)propyl]-3-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-1-methylurea
CID 23153258
N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]-N-methylcyclopropanecarboxamide
CID 90020028
4-fluoro-6-(2-methoxy-4-nitrophenoxy)pyrimidine
CID 113305652
tert-butyl 2-amino-3-[[4-(2-fluoro-4-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91504380
(1S,4S)-N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 91301177
6-(2-fluoro-4-nitrophenoxy)pyridin-2-amine
CID 80653072
tert-butyl N-[4-(4-amino-2-fluorophenoxy)-3-nitro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89434339
tert-butyl N-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59853072
tert-butyl N-cyclopropyl-N-[[4-[7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]phenyl]methyl]carbamate
CID 59684979

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate (CID 59852957) is tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Oc2ccc([N+](=O)[O-])cc2F)ncn1.
What is the InChIKey of tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate?
The InChIKey is VYSZTDJNCBXIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O5/c1-16(2,3)26-15(22)20(4)13-8-14(19-9-18-13)25-12-6-5-10(21(23)24)7-11(12)17/h5-9H,1-4H3.
What are the key properties of tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate?
tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate has a molecular weight of 364.33 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 59852957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).