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

C10H14FN3O2 — CID 104606010

IUPAC2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-3-10(2,8(15)16)6-14-9-12-4-7(11)5-13-9/h4-5H,3,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyKTHPKIHCIGNOOI-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.53
Rot. Bonds5

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

2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid (PubChem CID 104606010) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid
PubChem CID104606010
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNc1ncc(F)cn1)C(=O)O
InChIInChI=1S/C10H14FN3O2/c1-3-10(2,8(15)16)6-14-9-12-4-7(11)5-13-9/h4-5H,3,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyKTHPKIHCIGNOOI-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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Related Compounds

Ethyl 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylbutanoate
CID 121518441
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 89350737
2-[(5-Fluoropyrimidin-2-yl)amino]butanoic acid
CID 104605851
1-(5-Fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 104605913
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
(3R)-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 134316786
(3R)-3-[(5-fluoro-2-iodopyrimidin-4-yl)amino]-4,4-dimethylpentanoic acid
CID 134318756
(3R)-3-[(4-chloro-5-fluoropyrimidin-2-yl)amino]-4,4-dimethylpentanoic acid
CID 134318757
3,3-Difluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 135382224
3-Fluoro-1-(5-fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 135382442
2-[1-(5-Fluoropyrimidin-2-yl)azetidin-3-yl]-2-methylpropanoic acid
CID 135382824

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid (CID 104606010) is 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid is CCC(C)(CNc1ncc(F)cn1)C(=O)O.
What is the InChIKey of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid?
The InChIKey is KTHPKIHCIGNOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-3-10(2,8(15)16)6-14-9-12-4-7(11)5-13-9/h4-5H,3,6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic acid?
2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-2-methylbutanoic 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]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 104606010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).