2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid

C8H9ClFN3O2 — CID 89350647

IUPAC2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ncc(F)c(Cl)n1)C(=O)O
InChIInChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-7-11-3-4(10)5(9)12-7/h3H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyCIFPPKFDWWFYNP-UHFFFAOYSA-N
MW233.63 g/mol
LogP1.54
Rot. Bonds3

About 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid

2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid (PubChem CID 89350647) has the molecular formula C8H9ClFN3O2 and a molecular weight of 233.63 g/mol. Its IUPAC name is 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
PubChem CID89350647
Molecular FormulaC8H9ClFN3O2
Molecular Weight233.63 g/mol
Exact Mass233.04
IUPAC Name2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ncc(F)c(Cl)n1)C(=O)O
InChIInChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-7-11-3-4(10)5(9)12-7/h3H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyCIFPPKFDWWFYNP-UHFFFAOYSA-N
XLogP1.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid (CID 89350647) is 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid is CC(C)(Nc1ncc(F)c(Cl)n1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is CIFPPKFDWWFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-7-11-3-4(10)5(9)12-7/h3H,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid?
2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 233.63 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 89350647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).