(2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid

C13H19FN2O2 — CID 70419799

IUPAC(2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1cnc(C(C)(C)C)nc1F
InChIInChI=1S/C13H19FN2O2/c1-7(2)9(11(17)18)8-6-15-12(13(3,4)5)16-10(8)14/h6-7,9H,1-5H3,(H,17,18)/t9-/m0/s1
InChIKeyDITOMURJJNKLJR-VIFPVBQESA-N
MW254.30 g/mol
LogP2.74
Rot. Bonds3

About (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid

(2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid (PubChem CID 70419799) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid
PubChem CID70419799
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name(2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1cnc(C(C)(C)C)nc1F
InChIInChI=1S/C13H19FN2O2/c1-7(2)9(11(17)18)8-6-15-12(13(3,4)5)16-10(8)14/h6-7,9H,1-5H3,(H,17,18)/t9-/m0/s1
InChIKeyDITOMURJJNKLJR-VIFPVBQESA-N
XLogP2.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid (CID 70419799) is (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)c1cnc(C(C)(C)C)nc1F.
What is the InChIKey of (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid?
The InChIKey is DITOMURJJNKLJR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-7(2)9(11(17)18)8-6-15-12(13(3,4)5)16-10(8)14/h6-7,9H,1-5H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid?
(2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid has a molecular weight of 254.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-tert-butyl-4-fluoropyrimidin-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 70419799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).