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

C10H14FN3O2 — CID 104606017

IUPAC5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNc1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2/c1-7(2-3-9(15)16)4-12-10-13-5-8(11)6-14-10/h5-7H,2-4H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyDQUOPXQGDKLOJO-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.53
Rot. Bonds6

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

5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid (PubChem CID 104606017) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
PubChem CID104606017
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNc1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2/c1-7(2-3-9(15)16)4-12-10-13-5-8(11)6-14-10/h5-7H,2-4H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyDQUOPXQGDKLOJO-UHFFFAOYSA-N
XLogP1.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid (CID 104606017) is 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNc1ncc(F)cn1.
What is the InChIKey of 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
The InChIKey is DQUOPXQGDKLOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-7(2-3-9(15)16)4-12-10-13-5-8(11)6-14-10/h5-7H,2-4H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid?
5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoropyrimidin-2-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 104606017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).