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

C8H9ClFN3O2 — CID 89350712

IUPAC2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-5-4(10)3-11-7(9)12-5/h3H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyFCGQROGWKLYQHY-UHFFFAOYSA-N
MW233.63 g/mol
LogP1.54
Rot. Bonds3

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

2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 89350712) has the molecular formula C8H9ClFN3O2 and a molecular weight of 233.63 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID89350712
Molecular FormulaC8H9ClFN3O2
Molecular Weight233.63 g/mol
Exact Mass233.04
IUPAC Name2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1nc(Cl)ncc1F)C(=O)O
InChIInChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-5-4(10)3-11-7(9)12-5/h3H,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyFCGQROGWKLYQHY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 91690988
CID 91690988
CID 23146234
CID 23146234
CID 66485417
CID 66485417
CID 69059445
CID 69059445
CID 79075584
CID 79075584
CID 79081159
CID 79081159
CID 79081341
CID 79081341
CID 87343990
CID 87343990
CID 89350647
CID 89350647
CID 89350714
CID 89350714
CID 89350729
CID 89350729
CID 89350737
CID 89350737

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 89350712) is 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid is CC(C)(Nc1nc(Cl)ncc1F)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is FCGQROGWKLYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O2/c1-8(2,6(14)15)13-5-4(10)3-11-7(9)12-5/h3H,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid?
2-[(2-chloro-5-fluoropyrimidin-4-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-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 89350712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).