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

C11H15ClFN3O2 — CID 118882787

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H15ClFN3O2/c1-11(2,3)7(4-8(17)18)15-9-6(13)5-14-10(12)16-9/h5,7H,4H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyQDACJSUKJHHYBH-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.57
Rot. Bonds4

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

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid (PubChem CID 118882787) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
PubChem CID118882787
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H15ClFN3O2/c1-11(2,3)7(4-8(17)18)15-9-6(13)5-14-10(12)16-9/h5,7H,4H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyQDACJSUKJHHYBH-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid (CID 118882787) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)Nc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is QDACJSUKJHHYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O2/c1-11(2,3)7(4-8(17)18)15-9-6(13)5-14-10(12)16-9/h5,7H,4H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid?
3-[(2-chloro-5-fluoropyrimidin-4-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-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 118882787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).