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

C11H15ClFN3O2 — CID 148904356

IUPAC3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1ncc(F)c(Cl)n1
InChIInChI=1S/C11H15ClFN3O2/c1-11(2,3)7(4-8(17)18)15-10-14-5-6(13)9(12)16-10/h5,7H,4H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyPHKARLKTYJLJND-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.57
Rot. Bonds4

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

3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid (PubChem CID 148904356) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid
PubChem CID148904356
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Name3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1ncc(F)c(Cl)n1
InChIInChI=1S/C11H15ClFN3O2/c1-11(2,3)7(4-8(17)18)15-10-14-5-6(13)9(12)16-10/h5,7H,4H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyPHKARLKTYJLJND-UHFFFAOYSA-N
XLogP2.57
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid (CID 148904356) is 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)Nc1ncc(F)c(Cl)n1.
What is the InChIKey of 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is PHKARLKTYJLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O2/c1-11(2,3)7(4-8(17)18)15-10-14-5-6(13)9(12)16-10/h5,7H,4H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid?
3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 275.71 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 148904356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).