N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline

C14H15FN4O2 — CID 71197089

IUPACN-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
SMILESCC(C)(C)Nc1cc(F)cc(-c2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15FN4O2/c1-14(2,3)18-11-8-9(15)7-10(12(11)19(20)21)13-16-5-4-6-17-13/h4-8,18H,1-3H3
InChIKeyQWSXEMFKIDVYCB-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.40
Rot. Bonds3

About N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline

N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline (PubChem CID 71197089) has the molecular formula C14H15FN4O2 and a molecular weight of 290.30 g/mol. Its IUPAC name is N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline.

Molecular Properties

Compound NameN-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
PubChem CID71197089
Molecular FormulaC14H15FN4O2
Molecular Weight290.30 g/mol
Exact Mass290.12
IUPAC NameN-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline
SMILESCC(C)(C)Nc1cc(F)cc(-c2ncccn2)c1[N+](=O)[O-]
InChIInChI=1S/C14H15FN4O2/c1-14(2,3)18-11-8-9(15)7-10(12(11)19(20)21)13-16-5-4-6-17-13/h4-8,18H,1-3H3
InChIKeyQWSXEMFKIDVYCB-UHFFFAOYSA-N
XLogP3.40
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
The IUPAC name of N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline (CID 71197089) is N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline.
What is the SMILES notation for N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
The canonical SMILES for N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline is CC(C)(C)Nc1cc(F)cc(-c2ncccn2)c1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
The InChIKey is QWSXEMFKIDVYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O2/c1-14(2,3)18-11-8-9(15)7-10(12(11)19(20)21)13-16-5-4-6-17-13/h4-8,18H,1-3H3.
What are the key properties of N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline?
N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline has a molecular weight of 290.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-fluoro-2-nitro-3-pyrimidin-2-ylaniline is sourced from PubChem (CID 71197089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).