3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid

C9H12FN3O2 — CID 104605937

IUPAC3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1ncc(F)cn1
InChIInChI=1S/C9H12FN3O2/c1-9(2,3-7(14)15)13-8-11-4-6(10)5-12-8/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyKEICMJRTPZCTRH-UHFFFAOYSA-N
MW213.21 g/mol
LogP1.28
Rot. Bonds4

About 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid

3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 104605937) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid
PubChem CID104605937
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Name3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1ncc(F)cn1
InChIInChI=1S/C9H12FN3O2/c1-9(2,3-7(14)15)13-8-11-4-6(10)5-12-8/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyKEICMJRTPZCTRH-UHFFFAOYSA-N
XLogP1.28
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylbutanoate
CID 121518441
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
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
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
3-Azido-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 126690791
(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 134316786

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid (CID 104605937) is 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1ncc(F)cn1.
What is the InChIKey of 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is KEICMJRTPZCTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-9(2,3-7(14)15)13-8-11-4-6(10)5-12-8/h4-5H,3H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid?
3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 213.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoropyrimidin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 104605937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).