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

C10H14FN3O2 — CID 104605857

IUPAC2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-3-4-10(2,8(15)16)14-9-12-5-7(11)6-13-9/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyGRUPEUIFEDFNAS-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.67
Rot. Bonds5

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

2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid (PubChem CID 104605857) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid
PubChem CID104605857
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-3-4-10(2,8(15)16)14-9-12-5-7(11)6-13-9/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyGRUPEUIFEDFNAS-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Dimeth-ylpyrimidylornithine
CID 129022004
2-[(4-Chloro-5-fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350647
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350712
2-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]butanoic acid
CID 89350738
2-[(4-Fluoropyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 89350746
2-[(5-Fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89369792
2-[(5-Fluoropyrimidin-2-yl)amino]butanoic acid
CID 104605851
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 118882787
(3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 122694611
2-[[5-Fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 126690766
(3R)-3-[(5-fluoro-2-iodopyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 134318756
1-[(5-Fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 143149941

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid?
The IUPAC name of 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid (CID 104605857) is 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid is CCCC(C)(Nc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid?
The InChIKey is GRUPEUIFEDFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-3-4-10(2,8(15)16)14-9-12-5-7(11)6-13-9/h5-6H,3-4H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid?
2-[(5-fluoropyrimidin-2-yl)amino]-2-methylpentanoic acid has a molecular weight of 227.24 g/mol, XLogP of 1.67, 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]-2-methylpentanoic acid is sourced from PubChem (CID 104605857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).