4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine

C12H13FN4 — CID 158381094

IUPAC4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine
SMILESCC(C)(C)c1nc(-c2ncccn2)ncc1F
InChIInChI=1S/C12H13FN4/c1-12(2,3)9-8(13)7-16-11(17-9)10-14-5-4-6-15-10/h4-7H,1-3H3
InChIKeyGVUKCZUWCWQOCO-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.37
Rot. Bonds1

About 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine

4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine (PubChem CID 158381094) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine
PubChem CID158381094
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine
SMILESCC(C)(C)c1nc(-c2ncccn2)ncc1F
InChIInChI=1S/C12H13FN4/c1-12(2,3)9-8(13)7-16-11(17-9)10-14-5-4-6-15-10/h4-7H,1-3H3
InChIKeyGVUKCZUWCWQOCO-UHFFFAOYSA-N
XLogP2.37
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine (CID 158381094) is 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine is CC(C)(C)c1nc(-c2ncccn2)ncc1F.
What is the InChIKey of 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine?
The InChIKey is GVUKCZUWCWQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c1-12(2,3)9-8(13)7-16-11(17-9)10-14-5-4-6-15-10/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine?
4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine has a molecular weight of 232.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-fluoro-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 158381094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).