6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid

C9H11FN2O2 — CID 164829686

IUPAC6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1ncnc(C(=O)O)c1F
InChIInChI=1S/C9H11FN2O2/c1-9(2,3)7-5(10)6(8(13)14)11-4-12-7/h4H,1-3H3,(H,13,14)
InChIKeyCUJYYDYJATWHDK-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.61
Rot. Bonds1

About 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid

6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid (PubChem CID 164829686) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid
PubChem CID164829686
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1ncnc(C(=O)O)c1F
InChIInChI=1S/C9H11FN2O2/c1-9(2,3)7-5(10)6(8(13)14)11-4-12-7/h4H,1-3H3,(H,13,14)
InChIKeyCUJYYDYJATWHDK-UHFFFAOYSA-N
XLogP1.61
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid?
The IUPAC name of 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid (CID 164829686) is 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid?
The canonical SMILES for 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid is CC(C)(C)c1ncnc(C(=O)O)c1F.
What is the InChIKey of 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid?
The InChIKey is CUJYYDYJATWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-9(2,3)7-5(10)6(8(13)14)11-4-12-7/h4H,1-3H3,(H,13,14).
What are the key properties of 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid?
6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid has a molecular weight of 198.20 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-fluoropyrimidine-4-carboxylic acid is sourced from PubChem (CID 164829686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).