3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid

C8H9ClFN3O2 — CID 89350737

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C8H9ClFN3O2/c1-4(7(14)15)2-11-6-5(10)3-12-8(9)13-6/h3-4H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyIPGQFARXILXWOE-UHFFFAOYSA-N
MW233.63 g/mol
LogP1.40
Rot. Bonds4

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 89350737) has the molecular formula C8H9ClFN3O2 and a molecular weight of 233.63 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID89350737
Molecular FormulaC8H9ClFN3O2
Molecular Weight233.63 g/mol
Exact Mass233.04
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C8H9ClFN3O2/c1-4(7(14)15)2-11-6-5(10)3-12-8(9)13-6/h3-4H,2H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyIPGQFARXILXWOE-UHFFFAOYSA-N
XLogP1.40
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 89350737) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid is CC(CNc1nc(Cl)ncc1F)C(=O)O.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is IPGQFARXILXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O2/c1-4(7(14)15)2-11-6-5(10)3-12-8(9)13-6/h3-4H,2H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 233.63 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 89350737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).