2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C8H9F3N4O3 — CID 136959289

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1nc[nH]c(=O)c1N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-7(6(17)18,8(9,10)11)15-4-3(12)5(16)14-2-13-4/h2H,12H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyUNRHTGKDMYFRES-UHFFFAOYSA-N
MW266.18 g/mol
LogP0.17
Rot. Bonds3

About 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 136959289) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID136959289
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(Nc1nc[nH]c(=O)c1N)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N4O3/c1-7(6(17)18,8(9,10)11)15-4-3(12)5(16)14-2-13-4/h2H,12H2,1H3,(H,17,18)(H2,13,14,15,16)
InChIKeyUNRHTGKDMYFRES-UHFFFAOYSA-N
XLogP0.17
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959228
3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959290
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958424
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958431
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
CID 136958598
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
CID 136958765
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
CID 136958798
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid
CID 136958804
1-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]cyclopropane-1-carboxylic acid
CID 136959112
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-tert-butylamino]acetic acid
CID 136959234
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 136959282
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-ethylbutanoic acid
CID 136959295

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 136959289) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(Nc1nc[nH]c(=O)c1N)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is UNRHTGKDMYFRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c1-7(6(17)18,8(9,10)11)15-4-3(12)5(16)14-2-13-4/h2H,12H2,1H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 266.18 g/mol, XLogP of 0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 136959289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).