2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid

C15H15FN2O2 — CID 69037879

IUPAC2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)c(-c2cccc(F)c2)n1
InChIInChI=1S/C15H15FN2O2/c1-15(2,3)14-17-8-11(13(19)20)12(18-14)9-5-4-6-10(16)7-9/h4-8H,1-3H3,(H,19,20)
InChIKeyNIAIIFMVGIFLFY-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.28
Rot. Bonds2

About 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid

2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 69037879) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid
PubChem CID69037879
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ncc(C(=O)O)c(-c2cccc(F)c2)n1
InChIInChI=1S/C15H15FN2O2/c1-15(2,3)14-17-8-11(13(19)20)12(18-14)9-5-4-6-10(16)7-9/h4-8H,1-3H3,(H,19,20)
InChIKeyNIAIIFMVGIFLFY-UHFFFAOYSA-N
XLogP3.28
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid (CID 69037879) is 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid is CC(C)(C)c1ncc(C(=O)O)c(-c2cccc(F)c2)n1.
What is the InChIKey of 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is NIAIIFMVGIFLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-15(2,3)14-17-8-11(13(19)20)12(18-14)9-5-4-6-10(16)7-9/h4-8H,1-3H3,(H,19,20).
What are the key properties of 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid?
2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-fluorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 69037879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).