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

C10H14FN3O2 — CID 104605890

IUPAC2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-6(2)3-8(9(15)16)14-10-12-4-7(11)5-13-10/h4-6,8H,3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyOKKNWQXJLRIRQV-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.53
Rot. Bonds5

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

2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid (PubChem CID 104605890) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
PubChem CID104605890
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-6(2)3-8(9(15)16)14-10-12-4-7(11)5-13-10/h4-6,8H,3H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyOKKNWQXJLRIRQV-UHFFFAOYSA-N
XLogP1.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid (CID 104605890) is 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid is CC(C)CC(Nc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is OKKNWQXJLRIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-6(2)3-8(9(15)16)14-10-12-4-7(11)5-13-10/h4-6,8H,3H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 104605890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).