2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid

C12H18FN3O2 — CID 114045488

IUPAC2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ncnc(CC)c1F)C(=O)O
InChIInChI=1S/C12H18FN3O2/c1-4-6-12(3,11(17)18)16-10-9(13)8(5-2)14-7-15-10/h7H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyLKHPTEMOMISZLG-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.23
Rot. Bonds6

About 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid

2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid (PubChem CID 114045488) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid
PubChem CID114045488
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ncnc(CC)c1F)C(=O)O
InChIInChI=1S/C12H18FN3O2/c1-4-6-12(3,11(17)18)16-10-9(13)8(5-2)14-7-15-10/h7H,4-6H2,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyLKHPTEMOMISZLG-UHFFFAOYSA-N
XLogP2.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid (CID 114045488) is 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid is CCCC(C)(Nc1ncnc(CC)c1F)C(=O)O.
What is the InChIKey of 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid?
The InChIKey is LKHPTEMOMISZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-4-6-12(3,11(17)18)16-10-9(13)8(5-2)14-7-15-10/h7H,4-6H2,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid?
2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 114045488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).